2-chloro-1-(7-methoxy-2-methylquinolin-6-yl)ethanone

C13H12ClNO2 — CID 158346226

IUPAC2-chloro-1-(7-methoxy-2-methylquinolin-6-yl)ethanone
SMILESCOc1cc2nc(C)ccc2cc1C(=O)CCl
InChIInChI=1S/C13H12ClNO2/c1-8-3-4-9-5-10(12(16)7-14)13(17-2)6-11(9)15-8/h3-6H,7H2,1-2H3
InChIKeyLPQHWCZDEWTGRT-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.97
Rot. Bonds3

About 2-chloro-1-(7-methoxy-2-methylquinolin-6-yl)ethanone

2-chloro-1-(7-methoxy-2-methylquinolin-6-yl)ethanone (PubChem CID 158346226) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 2-chloro-1-(7-methoxy-2-methylquinolin-6-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(7-methoxy-2-methylquinolin-6-yl)ethanone
PubChem CID158346226
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name2-chloro-1-(7-methoxy-2-methylquinolin-6-yl)ethanone
SMILESCOc1cc2nc(C)ccc2cc1C(=O)CCl
InChIInChI=1S/C13H12ClNO2/c1-8-3-4-9-5-10(12(16)7-14)13(17-2)6-11(9)15-8/h3-6H,7H2,1-2H3
InChIKeyLPQHWCZDEWTGRT-UHFFFAOYSA-N
XLogP2.97
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 82048758
2-chloro-1-(5-chloro-2,4-dimethoxyphenyl)ethanone
CID 82050544
1-(5-bromo-2-methoxy-4-methylphenyl)-2-chloroethanone
CID 65439722
2-chloro-7-methoxyquinoline-6-carboxylic acid;methanamine
CID 174967264
2-chloro-1-[4-(diethylamino)-2-methoxyphenyl]ethanone
CID 82052970
methyl 2-(6-fluoro-2-methylquinolin-7-yl)acetate
CID 70983319
2-chloro-1-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 171028463
2-chloro-1-(2-fluoro-4-methoxy-3-methylphenyl)ethanone
CID 171018656
2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile
CID 171013240
4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile
CID 171025443
ethyl (E)-3-[5-(2-chloroacetyl)-2,4-dimethoxyphenyl]prop-2-enoate
CID 12007663
4-(2-chloroacetyl)-2-methoxy-5-methylbenzaldehyde
CID 171022321

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(7-methoxy-2-methylquinolin-6-yl)ethanone?
The IUPAC name of 2-chloro-1-(7-methoxy-2-methylquinolin-6-yl)ethanone (CID 158346226) is 2-chloro-1-(7-methoxy-2-methylquinolin-6-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(7-methoxy-2-methylquinolin-6-yl)ethanone?
The canonical SMILES for 2-chloro-1-(7-methoxy-2-methylquinolin-6-yl)ethanone is COc1cc2nc(C)ccc2cc1C(=O)CCl.
What is the InChIKey of 2-chloro-1-(7-methoxy-2-methylquinolin-6-yl)ethanone?
The InChIKey is LPQHWCZDEWTGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-8-3-4-9-5-10(12(16)7-14)13(17-2)6-11(9)15-8/h3-6H,7H2,1-2H3.
What are the key properties of 2-chloro-1-(7-methoxy-2-methylquinolin-6-yl)ethanone?
2-chloro-1-(7-methoxy-2-methylquinolin-6-yl)ethanone has a molecular weight of 249.70 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(7-methoxy-2-methylquinolin-6-yl)ethanone is sourced from PubChem (CID 158346226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).