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MFCD09702204 molecular structure
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2-amino-4-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile

ChemBase ID: 280182
Molecular Formular: C5H5N3O
Molecular Mass: 123.1127
Monoisotopic Mass: 123.0432618
SMILES and InChIs

SMILES:
C1(=C(NCC1=O)N)C#N
Canonical SMILES:
N#CC1=C(N)NCC1=O
InChI:
InChI=1S/C5H5N3O/c6-1-3-4(9)2-8-5(3)7/h8H,2,7H2
InChIKey:
NYRUKDNUGWOFCY-UHFFFAOYSA-N

Cite this record

CBID:280182 http://www.chembase.cn/molecule-280182.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile
IUPAC Traditional name
2-amino-4-oxo-1,5-dihydropyrrole-3-carbonitrile
Synonyms
2-amino-4-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile
MDL Number
MFCD09702204
PubChem SID
180665713
PubChem CID
16228842

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87269 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228842 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.221776  H Acceptors
H Donor LogD (pH = 5.5) -2.068771 
LogD (pH = 7.4) -3.4716372  Log P -0.77835184 
Molar Refractivity 40.6828 cm3 Polarizability 11.235904 Å3
Polar Surface Area 78.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.907 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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