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56062-93-2 molecular structure
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1-methyl-2-oxo-1,2-dihydroquinoline-4-carbonitrile

ChemBase ID: 259927
Molecular Formular: C11H8N2O
Molecular Mass: 184.19402
Monoisotopic Mass: 184.06366289
SMILES and InChIs

SMILES:
n1(c(=O)cc(c2c1cccc2)C#N)C
Canonical SMILES:
N#Cc1cc(=O)n(c2c1cccc2)C
InChI:
InChI=1S/C11H8N2O/c1-13-10-5-3-2-4-9(10)8(7-12)6-11(13)14/h2-6H,1H3
InChIKey:
TWZZVKCOABHZHX-UHFFFAOYSA-N

Cite this record

CBID:259927 http://www.chembase.cn/molecule-259927.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-2-oxo-1,2-dihydroquinoline-4-carbonitrile
IUPAC Traditional name
1-methyl-2-oxoquinoline-4-carbonitrile
Synonyms
1-methyl-2-oxo-1,2-dihydro-4-quinolinecarbonitrile
1-methyl-2-oxo-1,2-dihydroquinoline-4-carbonitrile
CAS Number
56062-93-2
MDL Number
MFCD12197073
PubChem SID
164315837
PubChem CID
12206232

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12206232 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1769111  LogD (pH = 7.4) 1.1769111 
Log P 1.1769111  Molar Refractivity 53.3736 cm3
Polarizability 19.665657 Å3 Polar Surface Area 44.1 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
169 - 171°C expand Show data source
Hydrophobicity(logP)
0.991 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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