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MFCD09702211 molecular structure
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2-amino-5-butyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile

ChemBase ID: 280193
Molecular Formular: C9H13N3O
Molecular Mass: 179.21902
Monoisotopic Mass: 179.10586205
SMILES and InChIs

SMILES:
C1(=C(NC(C1=O)CCCC)N)C#N
Canonical SMILES:
CCCCC1NC(=C(C1=O)C#N)N
InChI:
InChI=1S/C9H13N3O/c1-2-3-4-7-8(13)6(5-10)9(11)12-7/h7,12H,2-4,11H2,1H3
InChIKey:
BVSPNHXWCFTNEC-UHFFFAOYSA-N

Cite this record

CBID:280193 http://www.chembase.cn/molecule-280193.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-5-butyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile
IUPAC Traditional name
2-amino-5-butyl-4-oxo-1,5-dihydropyrrole-3-carbonitrile
Synonyms
2-amino-5-butyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile
MDL Number
MFCD09702211
PubChem SID
180665724
PubChem CID
16228849

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87283 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228849 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.0135436  H Acceptors
H Donor LogD (pH = 5.5) 0.59382814 
LogD (pH = 7.4) -1.11562  Log P 1.2020721 
Molar Refractivity 58.9027 cm3 Polarizability 18.543385 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)
1.199 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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