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625-37-6 molecular structure
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(2E)-but-2-enamide

ChemBase ID: 53626
Molecular Formular: C4H7NO
Molecular Mass: 85.10448
Monoisotopic Mass: 85.05276385
SMILES and InChIs

SMILES:
C(=O)(/C=C/C)N
Canonical SMILES:
C/C=C/C(=O)N
InChI:
InChI=1S/C4H7NO/c1-2-3-4(5)6/h2-3H,1H3,(H2,5,6)/b3-2+
InChIKey:
NQQRXZOPZBKCNF-NSCUHMNNSA-N

Cite this record

CBID:53626 http://www.chembase.cn/molecule-53626.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-but-2-enamide
IUPAC Traditional name
2-butenamide (9CI)
Synonyms
2-Butenamide
(E)-Crotonamide
trans-1-(Aminocarbonyl)-2-methyl-ethylene
NSC 11802
trans-2-Butenamide
CAS Number
625-37-6
23350-58-5
MDL Number
MFCD00059859
PubChem SID
162058389
PubChem CID
5354487

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5354487 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.828648  H Acceptors
H Donor LogD (pH = 5.5) 0.11262384 
LogD (pH = 7.4) 0.11263947  Log P 0.11263967 
Molar Refractivity 24.7871 cm3 Polarizability 9.068256 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
White Powder expand Show data source
Melting Point
140-143°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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