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56464-51-8 molecular structure
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2-{[(2E)-4-oxo-4-phenylbut-2-en-2-yl]amino}acetonitrile

ChemBase ID: 41813
Molecular Formular: C12H12N2O
Molecular Mass: 200.23648
Monoisotopic Mass: 200.09496301
SMILES and InChIs

SMILES:
C(=C(\NCC#N)/C)/C(=O)c1ccccc1
Canonical SMILES:
N#CCN/C(=C/C(=O)c1ccccc1)/C
InChI:
InChI=1S/C12H12N2O/c1-10(14-8-7-13)9-12(15)11-5-3-2-4-6-11/h2-6,9,14H,8H2,1H3/b10-9+
InChIKey:
MQXWNHJYEZSWDC-MDZDMXLPSA-N

Cite this record

CBID:41813 http://www.chembase.cn/molecule-41813.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(2E)-4-oxo-4-phenylbut-2-en-2-yl]amino}acetonitrile
IUPAC Traditional name
2-{[(2E)-4-oxo-4-phenylbut-2-en-2-yl]amino}acetonitrile
Synonyms
2-[(1-Methyl-3-oxo-3-phenyl-1-propenyl)amino]-acetonitrile
2-[(1-methyl-3-oxo-3-phenyl-1-propenyl)amino]acetonitrile
CAS Number
56464-51-8
MDL Number
MFCD00102733
PubChem SID
162046576
PubChem CID
6364773

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6364773 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.61787  H Acceptors
H Donor LogD (pH = 5.5) 1.1004403 
LogD (pH = 7.4) 1.1004448  Log P 1.1004449 
Molar Refractivity 60.4013 cm3 Polarizability 22.164255 Å3
Polar Surface Area 52.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
115 - 117 °C expand Show data source
115-117°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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