2-(6-chloro-8-methoxy-2,5-dimethyl-4-oxo-1H-quinolin-3-yl)acetonitrile

C14H13ClN2O2 — CID 82248573

IUPAC2-(6-chloro-8-methoxy-2,5-dimethyl-4-oxo-1H-quinolin-3-yl)acetonitrile
SMILESCOc1cc(Cl)c(C)c2c(=O)c(CC#N)c(C)[nH]c12
InChIInChI=1S/C14H13ClN2O2/c1-7-10(15)6-11(19-3)13-12(7)14(18)9(4-5-16)8(2)17-13/h6H,4H2,1-3H3,(H,17,18)
InChIKeySYCCBIMQJKEAHZ-UHFFFAOYSA-N
MW276.72 g/mol
LogP2.87
Rot. Bonds2

About 2-(6-chloro-8-methoxy-2,5-dimethyl-4-oxo-1H-quinolin-3-yl)acetonitrile

2-(6-chloro-8-methoxy-2,5-dimethyl-4-oxo-1H-quinolin-3-yl)acetonitrile (PubChem CID 82248573) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 2-(6-chloro-8-methoxy-2,5-dimethyl-4-oxo-1H-quinolin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-chloro-8-methoxy-2,5-dimethyl-4-oxo-1H-quinolin-3-yl)acetonitrile
PubChem CID82248573
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name2-(6-chloro-8-methoxy-2,5-dimethyl-4-oxo-1H-quinolin-3-yl)acetonitrile
SMILESCOc1cc(Cl)c(C)c2c(=O)c(CC#N)c(C)[nH]c12
InChIInChI=1S/C14H13ClN2O2/c1-7-10(15)6-11(19-3)13-12(7)14(18)9(4-5-16)8(2)17-13/h6H,4H2,1-3H3,(H,17,18)
InChIKeySYCCBIMQJKEAHZ-UHFFFAOYSA-N
XLogP2.87
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chloro-8-methoxy-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile
CID 82248574
2-(4,7-dimethoxy-2-methyl-1H-indol-3-yl)acetonitrile
CID 82495069
2-(7-methoxy-2,5-dimethyl-1H-indol-3-yl)acetonitrile
CID 82492794
2-(6,7-dichloro-2-methyl-4-oxo-1H-quinolin-3-yl)acetonitrile
CID 82247017
2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)acetonitrile
CID 82496487
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84781042
(5-chloro-8-methoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-bis(2-methylpropyl)azanium
CID 4531560
2-(2,4,5,6,7-pentamethyl-1H-indol-3-yl)acetonitrile
CID 22970446
3-(4-chloro-7-methoxy-3-methyl-1H-indol-2-yl)propanenitrile
CID 84633289
2-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
CID 84783001
2-(4-iodo-2,6-dimethoxyphenyl)acetonitrile
CID 119002608
2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile
CID 117356095

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-8-methoxy-2,5-dimethyl-4-oxo-1H-quinolin-3-yl)acetonitrile?
The IUPAC name of 2-(6-chloro-8-methoxy-2,5-dimethyl-4-oxo-1H-quinolin-3-yl)acetonitrile (CID 82248573) is 2-(6-chloro-8-methoxy-2,5-dimethyl-4-oxo-1H-quinolin-3-yl)acetonitrile.
What is the SMILES notation for 2-(6-chloro-8-methoxy-2,5-dimethyl-4-oxo-1H-quinolin-3-yl)acetonitrile?
The canonical SMILES for 2-(6-chloro-8-methoxy-2,5-dimethyl-4-oxo-1H-quinolin-3-yl)acetonitrile is COc1cc(Cl)c(C)c2c(=O)c(CC#N)c(C)[nH]c12.
What is the InChIKey of 2-(6-chloro-8-methoxy-2,5-dimethyl-4-oxo-1H-quinolin-3-yl)acetonitrile?
The InChIKey is SYCCBIMQJKEAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-7-10(15)6-11(19-3)13-12(7)14(18)9(4-5-16)8(2)17-13/h6H,4H2,1-3H3,(H,17,18).
What are the key properties of 2-(6-chloro-8-methoxy-2,5-dimethyl-4-oxo-1H-quinolin-3-yl)acetonitrile?
2-(6-chloro-8-methoxy-2,5-dimethyl-4-oxo-1H-quinolin-3-yl)acetonitrile has a molecular weight of 276.72 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-8-methoxy-2,5-dimethyl-4-oxo-1H-quinolin-3-yl)acetonitrile is sourced from PubChem (CID 82248573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).