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380427-40-7 molecular structure
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2-oxo-2,3-dihydro-1H-indole-7-carbonitrile

ChemBase ID: 74750
Molecular Formular: C9H6N2O
Molecular Mass: 158.15674
Monoisotopic Mass: 158.04801282
SMILES and InChIs

SMILES:
N#Cc1cccc2c1NC(=O)C2
Canonical SMILES:
N#Cc1cccc2c1NC(=O)C2
InChI:
InChI=1S/C9H6N2O/c10-5-7-3-1-2-6-4-8(12)11-9(6)7/h1-3H,4H2,(H,11,12)
InChIKey:
SYZZMPZKZBRDNH-UHFFFAOYSA-N

Cite this record

CBID:74750 http://www.chembase.cn/molecule-74750.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-2,3-dihydro-1H-indole-7-carbonitrile
IUPAC Traditional name
2-oxo-1,3-dihydroindole-7-carbonitrile
Synonyms
7-Cyanooxindole
CAS Number
380427-40-7
MDL Number
MFCD02179612
PubChem SID
162039668
PubChem CID
2773350

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773350 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.472529  H Acceptors
H Donor LogD (pH = 5.5) 0.92814595 
LogD (pH = 7.4) 0.92811  Log P 0.92814636 
Molar Refractivity 45.3065 cm3 Polarizability 16.310032 Å3
Polar Surface Area 52.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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