AB63177
38747-02-3 | 3-(3-Chloro-phenyl)-3-cyano-2-oxo-propionic acid ethyl ester
Manufacturer: A2B Chem
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CatalogNumber
AB63177
ChemicalName
3-(3-Chloro-phenyl)-3-cyano-2-oxo-propionic acid ethyl ester
CasNumber
38747-02-3
MolecularFormula
C12H10ClNO3
MolecularWeight
251.6657
MdlNumber
MFCD16327924
Smiles
CCOC(=O)C(=O)C(c1cccc(c1)Cl)C#N
Complexity
347
Covalently-bondedUnitCount
1
HeavyAtomCount
17
HydrogenBondAcceptorCount
4
RotatableBondCount
5
UndefinedAtomStereocenterCount
1
Xlogp3
2.6
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CatalogNumber: AB63177
ChemicalName: 3-(3-Chloro-phenyl)-3-cyano-2-oxo-propionic acid ethyl ester
CasNumber: 38747-02-3
MolecularFormula: C12H10ClNO3
MolecularWeight: 251.6657
MdlNumber: MFCD16327924
Smiles: CCOC(=O)C(=O)C(c1cccc(c1)Cl)C#N
Complexity: 347
Covalently-bondedUnitCount: 1
HeavyAtomCount: 17
HydrogenBondAcceptorCount: 4
RotatableBondCount: 5
UndefinedAtomStereocenterCount: 1
Xlogp3: 2.6
CatalogNumber:
AB63177
ChemicalName:
3-(3-Chloro-phenyl)-3-cyano-2-oxo-propionic acid ethyl ester
CasNumber:
38747-02-3
MolecularFormula:
C12H10ClNO3
MolecularWeight:
251.6657
MdlNumber:
MFCD16327924
Smiles:
CCOC(=O)C(=O)C(c1cccc(c1)Cl)C#N
Complexity:
347
Covalently-bondedUnitCount:
1
HeavyAtomCount:
17
HydrogenBondAcceptorCount:
4
RotatableBondCount:
5
UndefinedAtomStereocenterCount:
1
Xlogp3:
2.6
CatalogNumber: AB63178
ChemicalName: 3-(3-Cyanophenyl)-acrylic acid methyl ester
CasNumber: 52116-81-1
MolecularFormula: C11H9NO2
MolecularWeight: 187.1947
MdlNumber: MFCD08064268
Smiles: COC(=O)/C=C/c1cccc(c1)C#N
Complexity: 274
Covalently-bondedUnitCount: 1
HeavyAtomCount: 14
HydrogenBondAcceptorCount: 3
RotatableBondCount: 3
UndefinedAtomStereocenterCount: __
Xlogp3: 1.9
CatalogNumber:
AB63178
ChemicalName:
3-(3-Cyanophenyl)-acrylic acid methyl ester
CasNumber:
52116-81-1
MolecularFormula:
C11H9NO2
MolecularWeight:
187.1947
MdlNumber:
MFCD08064268
Smiles:
COC(=O)/C=C/c1cccc(c1)C#N
Complexity:
274
Covalently-bondedUnitCount:
1
HeavyAtomCount:
14
HydrogenBondAcceptorCount:
3
RotatableBondCount:
3
UndefinedAtomStereocenterCount:
__
Xlogp3:
1.9
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: N#CCCNC1CC1
Complexity: 107
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
RotatableBondCount: __
UndefinedAtomStereocenterCount: __
Xlogp3: 0.6
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
N#CCCNC1CC1
Complexity:
107
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
RotatableBondCount:
__
UndefinedAtomStereocenterCount:
__
Xlogp3:
0.6
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: COc1ccc(cc1F)C(=O)CCC(=O)O
Complexity: 267
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
RotatableBondCount: __
UndefinedAtomStereocenterCount: __
Xlogp3: 1.1
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
COc1ccc(cc1F)C(=O)CCC(=O)O
Complexity:
267
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
RotatableBondCount:
__
UndefinedAtomStereocenterCount:
__
Xlogp3:
1.1