4-chloro-3-(5,7-difluoro-6-methyl-4-oxo-1H-quinolin-2-yl)benzonitrile

C17H9ClF2N2O — CID 164916746

IUPAC4-chloro-3-(5,7-difluoro-6-methyl-4-oxo-1H-quinolin-2-yl)benzonitrile
SMILESCc1c(F)cc2[nH]c(-c3cc(C#N)ccc3Cl)cc(=O)c2c1F
InChIInChI=1S/C17H9ClF2N2O/c1-8-12(19)5-14-16(17(8)20)15(23)6-13(22-14)10-4-9(7-21)2-3-11(10)18/h2-6H,1H3,(H,22,23)
InChIKeyJRWSRENQCZCEKW-UHFFFAOYSA-N
MW330.72 g/mol
LogP4.31
Rot. Bonds1

About 4-chloro-3-(5,7-difluoro-6-methyl-4-oxo-1H-quinolin-2-yl)benzonitrile

4-chloro-3-(5,7-difluoro-6-methyl-4-oxo-1H-quinolin-2-yl)benzonitrile (PubChem CID 164916746) has the molecular formula C17H9ClF2N2O and a molecular weight of 330.72 g/mol. Its IUPAC name is 4-chloro-3-(5,7-difluoro-6-methyl-4-oxo-1H-quinolin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-chloro-3-(5,7-difluoro-6-methyl-4-oxo-1H-quinolin-2-yl)benzonitrile
PubChem CID164916746
Molecular FormulaC17H9ClF2N2O
Molecular Weight330.72 g/mol
Exact Mass330.04
IUPAC Name4-chloro-3-(5,7-difluoro-6-methyl-4-oxo-1H-quinolin-2-yl)benzonitrile
SMILESCc1c(F)cc2[nH]c(-c3cc(C#N)ccc3Cl)cc(=O)c2c1F
InChIInChI=1S/C17H9ClF2N2O/c1-8-12(19)5-14-16(17(8)20)15(23)6-13(22-14)10-4-9(7-21)2-3-11(10)18/h2-6H,1H3,(H,22,23)
InChIKeyJRWSRENQCZCEKW-UHFFFAOYSA-N
XLogP4.31
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.72
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(5,7-difluoro-6-methyl-4-oxo-1H-quinolin-2-yl)benzonitrile?
The IUPAC name of 4-chloro-3-(5,7-difluoro-6-methyl-4-oxo-1H-quinolin-2-yl)benzonitrile (CID 164916746) is 4-chloro-3-(5,7-difluoro-6-methyl-4-oxo-1H-quinolin-2-yl)benzonitrile.
What is the SMILES notation for 4-chloro-3-(5,7-difluoro-6-methyl-4-oxo-1H-quinolin-2-yl)benzonitrile?
The canonical SMILES for 4-chloro-3-(5,7-difluoro-6-methyl-4-oxo-1H-quinolin-2-yl)benzonitrile is Cc1c(F)cc2[nH]c(-c3cc(C#N)ccc3Cl)cc(=O)c2c1F.
What is the InChIKey of 4-chloro-3-(5,7-difluoro-6-methyl-4-oxo-1H-quinolin-2-yl)benzonitrile?
The InChIKey is JRWSRENQCZCEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF2N2O/c1-8-12(19)5-14-16(17(8)20)15(23)6-13(22-14)10-4-9(7-21)2-3-11(10)18/h2-6H,1H3,(H,22,23).
What are the key properties of 4-chloro-3-(5,7-difluoro-6-methyl-4-oxo-1H-quinolin-2-yl)benzonitrile?
4-chloro-3-(5,7-difluoro-6-methyl-4-oxo-1H-quinolin-2-yl)benzonitrile has a molecular weight of 330.72 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(5,7-difluoro-6-methyl-4-oxo-1H-quinolin-2-yl)benzonitrile is sourced from PubChem (CID 164916746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).