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MFCD09702213 molecular structure
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2-(5-amino-4-cyano-3-oxo-2,3-dihydro-1H-pyrrol-2-yl)acetamide

ChemBase ID: 280196
Molecular Formular: C7H8N4O2
Molecular Mass: 180.16402
Monoisotopic Mass: 180.06472552
SMILES and InChIs

SMILES:
C1(=C(NC(C1=O)CC(=O)N)N)C#N
Canonical SMILES:
N#CC1=C(N)NC(C1=O)CC(=O)N
InChI:
InChI=1S/C7H8N4O2/c8-2-3-6(13)4(1-5(9)12)11-7(3)10/h4,11H,1,10H2,(H2,9,12)
InChIKey:
BSJWABJBEGROTR-UHFFFAOYSA-N

Cite this record

CBID:280196 http://www.chembase.cn/molecule-280196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-amino-4-cyano-3-oxo-2,3-dihydro-1H-pyrrol-2-yl)acetamide
IUPAC Traditional name
2-(5-amino-4-cyano-3-oxo-1,2-dihydropyrrol-2-yl)acetamide
Synonyms
2-(5-amino-4-cyano-3-oxo-2,3-dihydro-1H-pyrrol-2-yl)acetamide
MDL Number
MFCD09702213
PubChem SID
180665727
PubChem CID
16228851

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87286 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228851 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1088316  H Acceptors
H Donor LogD (pH = 5.5) -3.9872286 
LogD (pH = 7.4) -4.768654  Log P -1.6583421 
Molar Refractivity 53.0343 cm3 Polarizability 16.19413 Å3
Polar Surface Area 122.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-2.001 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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