3-oxo-1,2-dihydroindole-2-carbonitrile

C9H6N2O — CID 133058296

IUPAC3-oxo-1,2-dihydroindole-2-carbonitrile
SMILESN#CC1Nc2ccccc2C1=O
InChIInChI=1S/C9H6N2O/c10-5-8-9(12)6-3-1-2-4-7(6)11-8/h1-4,8,11H
InChIKeyQWLKOGHLOXJACA-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.19
Rot. Bonds

About 3-oxo-1,2-dihydroindole-2-carbonitrile

3-oxo-1,2-dihydroindole-2-carbonitrile (PubChem CID 133058296) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is 3-oxo-1,2-dihydroindole-2-carbonitrile.

Molecular Properties

Compound Name3-oxo-1,2-dihydroindole-2-carbonitrile
PubChem CID133058296
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Name3-oxo-1,2-dihydroindole-2-carbonitrile
SMILESN#CC1Nc2ccccc2C1=O
InChIInChI=1S/C9H6N2O/c10-5-8-9(12)6-3-1-2-4-7(6)11-8/h1-4,8,11H
InChIKeyQWLKOGHLOXJACA-UHFFFAOYSA-N
XLogP1.19
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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5,5a,11,11a-tetrahydroquinolino[3,2-b]quinolin-11-ium-6,12-dione
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2,3-dihydro-1H-indazole-3-carbonitrile
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3-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)propanenitrile
CID 121224563
3-methyl-2,3-dihydro-1H-quinolin-4-one
CID 14714861
2-prop-2-enoxy-1,2-dihydroindol-3-one
CID 134960358
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CID 67605247
(3S)-3-phenyl-1H-quinoline-2,4-dione
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CID 130030624
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Frequently Asked Questions

What is the IUPAC name of 3-oxo-1,2-dihydroindole-2-carbonitrile?
The IUPAC name of 3-oxo-1,2-dihydroindole-2-carbonitrile (CID 133058296) is 3-oxo-1,2-dihydroindole-2-carbonitrile.
What is the SMILES notation for 3-oxo-1,2-dihydroindole-2-carbonitrile?
The canonical SMILES for 3-oxo-1,2-dihydroindole-2-carbonitrile is N#CC1Nc2ccccc2C1=O.
What is the InChIKey of 3-oxo-1,2-dihydroindole-2-carbonitrile?
The InChIKey is QWLKOGHLOXJACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c10-5-8-9(12)6-3-1-2-4-7(6)11-8/h1-4,8,11H.
What are the key properties of 3-oxo-1,2-dihydroindole-2-carbonitrile?
3-oxo-1,2-dihydroindole-2-carbonitrile has a molecular weight of 158.16 g/mol, XLogP of 1.19, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1,2-dihydroindole-2-carbonitrile is sourced from PubChem (CID 133058296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).