AF31243
223519-08-2 | 3-Bromo-4-methyl-5-nitrobenzoic acid methyl ester
Manufacturer: A2B Chem
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CatalogNumber
AF31243
ChemicalName
3-Bromo-4-methyl-5-nitrobenzoic acid methyl ester
CasNumber
223519-08-2
MolecularFormula
C9H8BrNO4
MolecularWeight
274.0681
MdlNumber
MFCD07367995
Smiles
COC(=O)c1cc(Br)c(c(c1)[N+](=O)[O-])C
Complexity
265
Covalently-bondedUnitCount
1
HeavyAtomCount
15
HydrogenBondAcceptorCount
4
RotatableBondCount
2
Xlogp3
2.7
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CatalogNumber: AF31243
ChemicalName: 3-Bromo-4-methyl-5-nitrobenzoic acid methyl ester
CasNumber: 223519-08-2
MolecularFormula: C9H8BrNO4
MolecularWeight: 274.0681
MdlNumber: MFCD07367995
Smiles: COC(=O)c1cc(Br)c(c(c1)[N+](=O)[O-])C
Complexity: 265
Covalently-bondedUnitCount: 1
HeavyAtomCount: 15
HydrogenBondAcceptorCount: 4
RotatableBondCount: 2
Xlogp3: 2.7
CatalogNumber:
AF31243
ChemicalName:
3-Bromo-4-methyl-5-nitrobenzoic acid methyl ester
CasNumber:
223519-08-2
MolecularFormula:
C9H8BrNO4
MolecularWeight:
274.0681
MdlNumber:
MFCD07367995
Smiles:
COC(=O)c1cc(Br)c(c(c1)[N+](=O)[O-])C
Complexity:
265
Covalently-bondedUnitCount:
1
HeavyAtomCount:
15
HydrogenBondAcceptorCount:
4
RotatableBondCount:
2
Xlogp3:
2.7
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
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Smiles: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@@H]2[C@]1(C)OC(=O)N2)C)C)(C)OCC=Cc1cnc2c(c1)cccc2
Complexity: __
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HeavyAtomCount: __
HydrogenBondAcceptorCount: __
RotatableBondCount: __
Xlogp3: __
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MolecularFormula:
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Smiles:
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@@H]2[C@]1(C)OC(=O)N2)C)C)(C)OCC=Cc1cnc2c(c1)cccc2
Complexity:
__
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
RotatableBondCount:
__
Xlogp3:
__
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ChemicalName: __
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MolecularFormula: __
MolecularWeight: __
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Smiles: O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
Complexity: __
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
RotatableBondCount: __
Xlogp3: __
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MolecularFormula:
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MolecularWeight:
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Smiles:
O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
Complexity:
__
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C
Complexity: __
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
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Smiles:
O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C
Complexity:
__
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
RotatableBondCount:
__
Xlogp3:
__