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MFCD09702219 molecular structure
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2-amino-5-benzyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile

ChemBase ID: 280205
Molecular Formular: C12H11N3O
Molecular Mass: 213.23524
Monoisotopic Mass: 213.09021199
SMILES and InChIs

SMILES:
C1(=C(NC(C1=O)Cc1ccccc1)N)C#N
Canonical SMILES:
N#CC1=C(N)NC(C1=O)Cc1ccccc1
InChI:
InChI=1S/C12H11N3O/c13-7-9-11(16)10(15-12(9)14)6-8-4-2-1-3-5-8/h1-5,10,15H,6,14H2
InChIKey:
HOPIYBYHWSOMGI-UHFFFAOYSA-N

Cite this record

CBID:280205 http://www.chembase.cn/molecule-280205.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-5-benzyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile
IUPAC Traditional name
2-amino-5-benzyl-4-oxo-1,5-dihydropyrrole-3-carbonitrile
Synonyms
2-amino-5-benzyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile
MDL Number
MFCD09702219
PubChem SID
180665736
PubChem CID
16228857

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87295 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228857 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6964083  H Acceptors
H Donor LogD (pH = 5.5) 0.58142847 
LogD (pH = 7.4) -1.1222777  Log P 1.4467387 
Molar Refractivity 69.7957 cm3 Polarizability 22.594278 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)
1.03 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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