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31844-92-5 molecular structure
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N-(2-chlorophenyl)-3-oxobutanamide

ChemBase ID: 71472
Molecular Formular: C10H10ClNO2
Molecular Mass: 211.6449
Monoisotopic Mass: 211.04000625
SMILES and InChIs

SMILES:
c1cccc(c1Cl)NC(=O)CC(=O)C
Canonical SMILES:
O=C(Nc1ccccc1Cl)CC(=O)C
InChI:
InChI=1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-5-3-2-4-8(9)11/h2-5H,6H2,1H3,(H,12,14)
InChIKey:
BFVHBHKMLIBQNN-UHFFFAOYSA-N

Cite this record

CBID:71472 http://www.chembase.cn/molecule-71472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-chlorophenyl)-3-oxobutanamide
IUPAC Traditional name
N-(2-chlorophenyl)-3-oxobutanamide
Synonyms
N-(2-Chlorophenyl)-3-oxobutanamide
CAS Number
31844-92-5
93-70-9
MDL Number
MFCD00018224
PubChem SID
162037058
PubChem CID
7156

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7156 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.520563  H Acceptors
H Donor LogD (pH = 5.5) 2.0368507 
LogD (pH = 7.4) 2.0365264  Log P 2.0368547 
Molar Refractivity 55.621 cm3 Polarizability 20.876148 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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