2-(6,7-dichloro-2-methyl-4-oxo-1H-quinolin-3-yl)acetonitrile

C12H8Cl2N2O — CID 82247017

IUPAC2-(6,7-dichloro-2-methyl-4-oxo-1H-quinolin-3-yl)acetonitrile
SMILESCc1[nH]c2cc(Cl)c(Cl)cc2c(=O)c1CC#N
InChIInChI=1S/C12H8Cl2N2O/c1-6-7(2-3-15)12(17)8-4-9(13)10(14)5-11(8)16-6/h4-5H,2H2,1H3,(H,16,17)
InChIKeyAVIKUVACHRHYMS-UHFFFAOYSA-N
MW267.12 g/mol
LogP3.21
Rot. Bonds1

About 2-(6,7-dichloro-2-methyl-4-oxo-1H-quinolin-3-yl)acetonitrile

2-(6,7-dichloro-2-methyl-4-oxo-1H-quinolin-3-yl)acetonitrile (PubChem CID 82247017) has the molecular formula C12H8Cl2N2O and a molecular weight of 267.12 g/mol. Its IUPAC name is 2-(6,7-dichloro-2-methyl-4-oxo-1H-quinolin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(6,7-dichloro-2-methyl-4-oxo-1H-quinolin-3-yl)acetonitrile
PubChem CID82247017
Molecular FormulaC12H8Cl2N2O
Molecular Weight267.12 g/mol
Exact Mass266.00
IUPAC Name2-(6,7-dichloro-2-methyl-4-oxo-1H-quinolin-3-yl)acetonitrile
SMILESCc1[nH]c2cc(Cl)c(Cl)cc2c(=O)c1CC#N
InChIInChI=1S/C12H8Cl2N2O/c1-6-7(2-3-15)12(17)8-4-9(13)10(14)5-11(8)16-6/h4-5H,2H2,1H3,(H,16,17)
InChIKeyAVIKUVACHRHYMS-UHFFFAOYSA-N
XLogP3.21
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dichloro-2-methyl-4-oxo-1H-quinolin-3-yl)acetonitrile?
The IUPAC name of 2-(6,7-dichloro-2-methyl-4-oxo-1H-quinolin-3-yl)acetonitrile (CID 82247017) is 2-(6,7-dichloro-2-methyl-4-oxo-1H-quinolin-3-yl)acetonitrile.
What is the SMILES notation for 2-(6,7-dichloro-2-methyl-4-oxo-1H-quinolin-3-yl)acetonitrile?
The canonical SMILES for 2-(6,7-dichloro-2-methyl-4-oxo-1H-quinolin-3-yl)acetonitrile is Cc1[nH]c2cc(Cl)c(Cl)cc2c(=O)c1CC#N.
What is the InChIKey of 2-(6,7-dichloro-2-methyl-4-oxo-1H-quinolin-3-yl)acetonitrile?
The InChIKey is AVIKUVACHRHYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O/c1-6-7(2-3-15)12(17)8-4-9(13)10(14)5-11(8)16-6/h4-5H,2H2,1H3,(H,16,17).
What are the key properties of 2-(6,7-dichloro-2-methyl-4-oxo-1H-quinolin-3-yl)acetonitrile?
2-(6,7-dichloro-2-methyl-4-oxo-1H-quinolin-3-yl)acetonitrile has a molecular weight of 267.12 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dichloro-2-methyl-4-oxo-1H-quinolin-3-yl)acetonitrile is sourced from PubChem (CID 82247017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).