3-(5-chloro-8-methoxy-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile

C14H13ClN2O2 — CID 82248574

IUPAC3-(5-chloro-8-methoxy-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile
SMILESCOc1ccc(Cl)c2c(=O)c(CCC#N)c(C)[nH]c12
InChIInChI=1S/C14H13ClN2O2/c1-8-9(4-3-7-16)14(18)12-10(15)5-6-11(19-2)13(12)17-8/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyKNPUMYANHUDZKM-UHFFFAOYSA-N
MW276.72 g/mol
LogP2.95
Rot. Bonds3

About 3-(5-chloro-8-methoxy-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile

3-(5-chloro-8-methoxy-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile (PubChem CID 82248574) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 3-(5-chloro-8-methoxy-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-chloro-8-methoxy-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile
PubChem CID82248574
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name3-(5-chloro-8-methoxy-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile
SMILESCOc1ccc(Cl)c2c(=O)c(CCC#N)c(C)[nH]c12
InChIInChI=1S/C14H13ClN2O2/c1-8-9(4-3-7-16)14(18)12-10(15)5-6-11(19-2)13(12)17-8/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyKNPUMYANHUDZKM-UHFFFAOYSA-N
XLogP2.95
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-7-methoxy-3-methyl-1H-indol-2-yl)propanenitrile
CID 84633289
(5-chloro-8-methoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-bis(2-methylpropyl)azanium
CID 4531560
2-(6-chloro-8-methoxy-2,5-dimethyl-4-oxo-1H-quinolin-3-yl)acetonitrile
CID 82248573
2-(4,7-dimethoxy-2-methyl-1H-indol-3-yl)acetonitrile
CID 82495069
5-chloro-8-methoxy-2-methyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1H-quinolin-4-one
CID 4061722
5-chloro-8-methoxy-2-methyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one
CID 11891394
(7-chloro-4-methoxy-2-methyl-1H-indol-3-yl)methanamine
CID 82494649
7-chloro-4-methoxy-2-methyl-1H-indole-3-carbonitrile
CID 82494210
2-(5-chloro-2,8-dimethyl-4-oxo-1H-quinolin-3-yl)acetic acid
CID 82246809
2-(4-chloro-7-methoxy-1H-indol-3-yl)acetonitrile
CID 84787663
3-(7-chloro-4-methoxy-2-methyl-1H-indol-3-yl)-N-methylpropan-1-amine
CID 96678727
1-(4,7-dimethoxy-2-methyl-1H-indol-3-yl)-N-methylmethanamine
CID 82496369

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-8-methoxy-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile?
The IUPAC name of 3-(5-chloro-8-methoxy-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile (CID 82248574) is 3-(5-chloro-8-methoxy-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile.
What is the SMILES notation for 3-(5-chloro-8-methoxy-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile?
The canonical SMILES for 3-(5-chloro-8-methoxy-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile is COc1ccc(Cl)c2c(=O)c(CCC#N)c(C)[nH]c12.
What is the InChIKey of 3-(5-chloro-8-methoxy-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile?
The InChIKey is KNPUMYANHUDZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-8-9(4-3-7-16)14(18)12-10(15)5-6-11(19-2)13(12)17-8/h5-6H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 3-(5-chloro-8-methoxy-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile?
3-(5-chloro-8-methoxy-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile has a molecular weight of 276.72 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-8-methoxy-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile is sourced from PubChem (CID 82248574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).