6-(2-chloroacetyl)-3-methyl-3,4-dihydro-1H-quinolin-2-one;3-methyl-3,4-dihydro-1H-quinolin-2-one

C22H23ClN2O3 — CID 158397617

IUPAC6-(2-chloroacetyl)-3-methyl-3,4-dihydro-1H-quinolin-2-one;3-methyl-3,4-dihydro-1H-quinolin-2-one
SMILESCC1Cc2cc(C(=O)CCl)ccc2NC1=O.CC1Cc2ccccc2NC1=O
InChIInChI=1S/C12H12ClNO2.C10H11NO/c1-7-4-9-5-8(11(15)6-13)2-3-10(9)14-12(7)16;1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-3,5,7H,4,6H2,1H3,(H,14,16);2-5,7H,6H2,1H3,(H,11,12)
InChIKeyGXRYWILLXOYEOH-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.06
Rot. Bonds2

About 6-(2-chloroacetyl)-3-methyl-3,4-dihydro-1H-quinolin-2-one;3-methyl-3,4-dihydro-1H-quinolin-2-one

6-(2-chloroacetyl)-3-methyl-3,4-dihydro-1H-quinolin-2-one;3-methyl-3,4-dihydro-1H-quinolin-2-one (PubChem CID 158397617) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 6-(2-chloroacetyl)-3-methyl-3,4-dihydro-1H-quinolin-2-one;3-methyl-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-(2-chloroacetyl)-3-methyl-3,4-dihydro-1H-quinolin-2-one;3-methyl-3,4-dihydro-1H-quinolin-2-one
PubChem CID158397617
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name6-(2-chloroacetyl)-3-methyl-3,4-dihydro-1H-quinolin-2-one;3-methyl-3,4-dihydro-1H-quinolin-2-one
SMILESCC1Cc2cc(C(=O)CCl)ccc2NC1=O.CC1Cc2ccccc2NC1=O
InChIInChI=1S/C12H12ClNO2.C10H11NO/c1-7-4-9-5-8(11(15)6-13)2-3-10(9)14-12(7)16;1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-3,5,7H,4,6H2,1H3,(H,14,16);2-5,7H,6H2,1H3,(H,11,12)
InChIKeyGXRYWILLXOYEOH-UHFFFAOYSA-N
XLogP4.06
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(2-chloroacetyl)-3-methyl-3,4-dihydro-1H-quinolin-2-one;3-methyl-3,4-dihydro-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-5-(2-chloroacetyl)-3-methyl-1,3-dihydroindol-2-one
CID 7129467
(3R)-3,6-dimethyl-3,4-dihydro-1H-quinolin-2-one
CID 92982773
5-(2-chloroacetyl)-2,3-dihydro-1H-indole-2-carbaldehyde
CID 175124187
3-(2-oxopropyl)-3,4-dihydro-1H-quinolin-2-one
CID 145472008
3,4-dimethyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 12622089
3-benzoyl-3,4-dihydro-1H-quinolin-2-one
CID 154640290
(3S)-3-ethyl-3,4-dihydro-1H-quinolin-2-one
CID 70087119
3-butyl-3,4-dihydro-1H-quinolin-2-one
CID 12715425
2-chloro-1-(2,3-dihydro-1H-indol-5-yl)ethanone;hydrochloride
CID 56766314
(3S)-5-butanoyl-3-methyl-3,4-dihydro-1H-quinolin-2-one
CID 161082194
(4-acetylphenyl) 3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoate
CID 16615487
3-fluoro-4-methyl-N-[2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]ethyl]benzamide
CID 134039456

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroacetyl)-3-methyl-3,4-dihydro-1H-quinolin-2-one;3-methyl-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-(2-chloroacetyl)-3-methyl-3,4-dihydro-1H-quinolin-2-one;3-methyl-3,4-dihydro-1H-quinolin-2-one (CID 158397617) is 6-(2-chloroacetyl)-3-methyl-3,4-dihydro-1H-quinolin-2-one;3-methyl-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-(2-chloroacetyl)-3-methyl-3,4-dihydro-1H-quinolin-2-one;3-methyl-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-(2-chloroacetyl)-3-methyl-3,4-dihydro-1H-quinolin-2-one;3-methyl-3,4-dihydro-1H-quinolin-2-one is CC1Cc2cc(C(=O)CCl)ccc2NC1=O.CC1Cc2ccccc2NC1=O.
What is the InChIKey of 6-(2-chloroacetyl)-3-methyl-3,4-dihydro-1H-quinolin-2-one;3-methyl-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is GXRYWILLXOYEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2.C10H11NO/c1-7-4-9-5-8(11(15)6-13)2-3-10(9)14-12(7)16;1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-3,5,7H,4,6H2,1H3,(H,14,16);2-5,7H,6H2,1H3,(H,11,12).
What are the key properties of 6-(2-chloroacetyl)-3-methyl-3,4-dihydro-1H-quinolin-2-one;3-methyl-3,4-dihydro-1H-quinolin-2-one?
6-(2-chloroacetyl)-3-methyl-3,4-dihydro-1H-quinolin-2-one;3-methyl-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 398.89 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroacetyl)-3-methyl-3,4-dihydro-1H-quinolin-2-one;3-methyl-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 158397617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).