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62321-92-0 molecular structure
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(2E)-2-cyano-3-(dimethylamino)but-2-enamide

ChemBase ID: 40005
Molecular Formular: C7H11N3O
Molecular Mass: 153.18174
Monoisotopic Mass: 153.09021199
SMILES and InChIs

SMILES:
C(=C(\N(C)C)/C)(/C(=O)N)\C#N
Canonical SMILES:
N#C/C(=C(\N(C)C)/C)/C(=O)N
InChI:
InChI=1S/C7H11N3O/c1-5(10(2)3)6(4-8)7(9)11/h1-3H3,(H2,9,11)/b6-5+
InChIKey:
CPNKUDCDGKOECR-AATRIKPKSA-N

Cite this record

CBID:40005 http://www.chembase.cn/molecule-40005.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-2-cyano-3-(dimethylamino)but-2-enamide
IUPAC Traditional name
(2E)-2-cyano-3-(dimethylamino)but-2-enamide
Synonyms
2-Cyano-3-(dimethylamino)-2-butenamide
CAS Number
62321-92-0
MDL Number
MFCD00663777
PubChem SID
162044768
PubChem CID
2767231

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2767231 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.14548  H Acceptors
H Donor LogD (pH = 5.5) -0.8032513 
LogD (pH = 7.4) -0.80108666  Log P -0.8017624 
Molar Refractivity 43.6908 cm3 Polarizability 15.594849 Å3
Polar Surface Area 70.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
194 - 196 °C expand Show data source
194-196°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
>97% expand Show data source
97+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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