6-chloro-4-oxo-4aH-quinoline-3-carbonitrile

C10H5ClN2O — CID 138059152

IUPAC6-chloro-4-oxo-4aH-quinoline-3-carbonitrile
SMILESN#CC1=CN=C2C=CC(Cl)=CC2C1=O
InChIInChI=1S/C10H5ClN2O/c11-7-1-2-9-8(3-7)10(14)6(4-12)5-13-9/h1-3,5,8H
InChIKeyBAJIFOSEOMOJSD-UHFFFAOYSA-N
MW204.62 g/mol
LogP1.73
Rot. Bonds

About 6-chloro-4-oxo-4aH-quinoline-3-carbonitrile

6-chloro-4-oxo-4aH-quinoline-3-carbonitrile (PubChem CID 138059152) has the molecular formula C10H5ClN2O and a molecular weight of 204.62 g/mol. Its IUPAC name is 6-chloro-4-oxo-4aH-quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-oxo-4aH-quinoline-3-carbonitrile
PubChem CID138059152
Molecular FormulaC10H5ClN2O
Molecular Weight204.62 g/mol
Exact Mass204.01
IUPAC Name6-chloro-4-oxo-4aH-quinoline-3-carbonitrile
SMILESN#CC1=CN=C2C=CC(Cl)=CC2C1=O
InChIInChI=1S/C10H5ClN2O/c11-7-1-2-9-8(3-7)10(14)6(4-12)5-13-9/h1-3,5,8H
InChIKeyBAJIFOSEOMOJSD-UHFFFAOYSA-N
XLogP1.73
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.62
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,7-dimethoxy-4-oxo-4aH-quinoline-3-carbonitrile
CID 85264261
4,6-dichloro-5H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 129492843
6-ethynyl-4aH-quinazolin-4-one
CID 91561838
6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-4aH-3,1-benzoxazin-2-one
CID 69165696
2-(7-chloro-4-oxo-4aH-quinazolin-2-yl)acetonitrile
CID 85432783
5,7-dichloro-4-oxo-4aH-quinoline-3-carboxylic acid
CID 78205786
(1S,5S)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile
CID 130914735
2,6-dichloro-4-(4-cyanophenyl)-4,5-dihydropyrimidine-5-carbonitrile
CID 176509019
7-chloro-1-azacyclohepta-2,4,5,7-tetraene-3-carbonitrile
CID 166655080
(1S,6R)-2,5-dioxobicyclo[4.1.0]hept-3-ene-7-carbonitrile
CID 12524166
3,6-dichloro-4H-azepine-4-carbonyl chloride
CID 143318441
6-amino-4-methylcyclohexa-1,5-diene-1,3-dicarbonitrile
CID 166864990

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-oxo-4aH-quinoline-3-carbonitrile?
The IUPAC name of 6-chloro-4-oxo-4aH-quinoline-3-carbonitrile (CID 138059152) is 6-chloro-4-oxo-4aH-quinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-oxo-4aH-quinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-4-oxo-4aH-quinoline-3-carbonitrile is N#CC1=CN=C2C=CC(Cl)=CC2C1=O.
What is the InChIKey of 6-chloro-4-oxo-4aH-quinoline-3-carbonitrile?
The InChIKey is BAJIFOSEOMOJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN2O/c11-7-1-2-9-8(3-7)10(14)6(4-12)5-13-9/h1-3,5,8H.
What are the key properties of 6-chloro-4-oxo-4aH-quinoline-3-carbonitrile?
6-chloro-4-oxo-4aH-quinoline-3-carbonitrile has a molecular weight of 204.62 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-oxo-4aH-quinoline-3-carbonitrile is sourced from PubChem (CID 138059152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).