2-(5-chloro-8-methyl-4-oxo-1H-quinolin-2-yl)acetonitrile

C12H9ClN2O — CID 82243037

IUPAC2-(5-chloro-8-methyl-4-oxo-1H-quinolin-2-yl)acetonitrile
SMILESCc1ccc(Cl)c2c(=O)cc(CC#N)[nH]c12
InChIInChI=1S/C12H9ClN2O/c1-7-2-3-9(13)11-10(16)6-8(4-5-14)15-12(7)11/h2-3,6H,4H2,1H3,(H,15,16)
InChIKeyHURWKJPFSGKQLU-UHFFFAOYSA-N
MW232.67 g/mol
LogP2.56
Rot. Bonds1

About 2-(5-chloro-8-methyl-4-oxo-1H-quinolin-2-yl)acetonitrile

2-(5-chloro-8-methyl-4-oxo-1H-quinolin-2-yl)acetonitrile (PubChem CID 82243037) has the molecular formula C12H9ClN2O and a molecular weight of 232.67 g/mol. Its IUPAC name is 2-(5-chloro-8-methyl-4-oxo-1H-quinolin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-8-methyl-4-oxo-1H-quinolin-2-yl)acetonitrile
PubChem CID82243037
Molecular FormulaC12H9ClN2O
Molecular Weight232.67 g/mol
Exact Mass232.04
IUPAC Name2-(5-chloro-8-methyl-4-oxo-1H-quinolin-2-yl)acetonitrile
SMILESCc1ccc(Cl)c2c(=O)cc(CC#N)[nH]c12
InChIInChI=1S/C12H9ClN2O/c1-7-2-3-9(13)11-10(16)6-8(4-5-14)15-12(7)11/h2-3,6H,4H2,1H3,(H,15,16)
InChIKeyHURWKJPFSGKQLU-UHFFFAOYSA-N
XLogP2.56
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-8-methyl-4-oxo-1H-quinolin-2-yl)acetonitrile?
The IUPAC name of 2-(5-chloro-8-methyl-4-oxo-1H-quinolin-2-yl)acetonitrile (CID 82243037) is 2-(5-chloro-8-methyl-4-oxo-1H-quinolin-2-yl)acetonitrile.
What is the SMILES notation for 2-(5-chloro-8-methyl-4-oxo-1H-quinolin-2-yl)acetonitrile?
The canonical SMILES for 2-(5-chloro-8-methyl-4-oxo-1H-quinolin-2-yl)acetonitrile is Cc1ccc(Cl)c2c(=O)cc(CC#N)[nH]c12.
What is the InChIKey of 2-(5-chloro-8-methyl-4-oxo-1H-quinolin-2-yl)acetonitrile?
The InChIKey is HURWKJPFSGKQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O/c1-7-2-3-9(13)11-10(16)6-8(4-5-14)15-12(7)11/h2-3,6H,4H2,1H3,(H,15,16).
What are the key properties of 2-(5-chloro-8-methyl-4-oxo-1H-quinolin-2-yl)acetonitrile?
2-(5-chloro-8-methyl-4-oxo-1H-quinolin-2-yl)acetonitrile has a molecular weight of 232.67 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-8-methyl-4-oxo-1H-quinolin-2-yl)acetonitrile is sourced from PubChem (CID 82243037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).