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25233-49-2 molecular structure
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N-(3-nitrophenyl)-3-oxobutanamide

ChemBase ID: 229119
Molecular Formular: C10H10N2O4
Molecular Mass: 222.1974
Monoisotopic Mass: 222.06405681
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(NC(=O)CC(=O)C)ccc1)[O-]
Canonical SMILES:
O=C(Nc1cccc(c1)[N+](=O)[O-])CC(=O)C
InChI:
InChI=1S/C10H10N2O4/c1-7(13)5-10(14)11-8-3-2-4-9(6-8)12(15)16/h2-4,6H,5H2,1H3,(H,11,14)
InChIKey:
KQAQKCOLRNMYFK-UHFFFAOYSA-N

Cite this record

CBID:229119 http://www.chembase.cn/molecule-229119.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-nitrophenyl)-3-oxobutanamide
IUPAC Traditional name
N-(3-nitrophenyl)-3-oxobutanamide
Synonyms
N-(3-Nitro-phenyl)-3-oxo-butyramide
CAS Number
25233-49-2
MDL Number
MFCD00024361
PubChem SID
164285029
PubChem CID
296089

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-01345 external link Add to cart Please log in.
Data Source Data ID
PubChem 296089 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.3775215  H Acceptors
H Donor LogD (pH = 5.5) 1.3727885 
LogD (pH = 7.4) 1.3723375  Log P 1.3727944 
Molar Refractivity 58.1409 cm3 Polarizability 20.920044 Å3
Polar Surface Area 91.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.097 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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