3-(2,2-dichloroacetyl)-6-ethyl-4-hydroxy-1-methylquinolin-2-one

C14H13Cl2NO3 — CID 110273242

IUPAC3-(2,2-dichloroacetyl)-6-ethyl-4-hydroxy-1-methylquinolin-2-one
SMILESCCc1ccc2c(c1)c(O)c(C(=O)C(Cl)Cl)c(=O)n2C
InChIInChI=1S/C14H13Cl2NO3/c1-3-7-4-5-9-8(6-7)11(18)10(12(19)13(15)16)14(20)17(9)2/h4-6,13,18H,3H2,1-2H3
InChIKeyIYVBTNFSIFUZMJ-UHFFFAOYSA-N
MW314.17 g/mol
LogP2.79
Rot. Bonds3

About 3-(2,2-dichloroacetyl)-6-ethyl-4-hydroxy-1-methylquinolin-2-one

3-(2,2-dichloroacetyl)-6-ethyl-4-hydroxy-1-methylquinolin-2-one (PubChem CID 110273242) has the molecular formula C14H13Cl2NO3 and a molecular weight of 314.17 g/mol. Its IUPAC name is 3-(2,2-dichloroacetyl)-6-ethyl-4-hydroxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-(2,2-dichloroacetyl)-6-ethyl-4-hydroxy-1-methylquinolin-2-one
PubChem CID110273242
Molecular FormulaC14H13Cl2NO3
Molecular Weight314.17 g/mol
Exact Mass313.03
IUPAC Name3-(2,2-dichloroacetyl)-6-ethyl-4-hydroxy-1-methylquinolin-2-one
SMILESCCc1ccc2c(c1)c(O)c(C(=O)C(Cl)Cl)c(=O)n2C
InChIInChI=1S/C14H13Cl2NO3/c1-3-7-4-5-9-8(6-7)11(18)10(12(19)13(15)16)14(20)17(9)2/h4-6,13,18H,3H2,1-2H3
InChIKeyIYVBTNFSIFUZMJ-UHFFFAOYSA-N
XLogP2.79
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-dichloroacetyl)-6-fluoro-4-hydroxy-1-methylquinolin-2-one
CID 110273241
3-(2,2-dichloroacetyl)-4-hydroxy-1,6-dimethylquinolin-2-one
CID 110273245
2-(6-ethyl-1,4-dimethyl-2-oxoquinolin-3-yl)acetic acid
CID 84637675
5-ethyl-1-methyl-3-propan-2-ylindole-2-carboxylic acid
CID 84631918
1-(5-ethyl-1-methylindol-3-yl)-2-methylpropan-1-one
CID 82278783
N-[(4-fluorophenyl)methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide
CID 54697635
6-chloro-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 54717880
3-acetyl-4-hydroxy-1-methylquinolin-2-one
CID 54697138
6-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylic acid
CID 54728575
methyl 2-[(4-hydroxy-1,6-dimethyl-2-oxoquinoline-3-carbonyl)amino]acetate
CID 143487152
N-benzyl-4-hydroxy-N,1-dimethyl-6-methylsulfanyl-2-oxoquinoline-3-carboxamide
CID 54728929
4-hydroxy-1-methyl-2-oxo-N-(4-oxo-2-propylquinazolin-3-yl)quinoline-3-carboxamide
CID 54679505

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dichloroacetyl)-6-ethyl-4-hydroxy-1-methylquinolin-2-one?
The IUPAC name of 3-(2,2-dichloroacetyl)-6-ethyl-4-hydroxy-1-methylquinolin-2-one (CID 110273242) is 3-(2,2-dichloroacetyl)-6-ethyl-4-hydroxy-1-methylquinolin-2-one.
What is the SMILES notation for 3-(2,2-dichloroacetyl)-6-ethyl-4-hydroxy-1-methylquinolin-2-one?
The canonical SMILES for 3-(2,2-dichloroacetyl)-6-ethyl-4-hydroxy-1-methylquinolin-2-one is CCc1ccc2c(c1)c(O)c(C(=O)C(Cl)Cl)c(=O)n2C.
What is the InChIKey of 3-(2,2-dichloroacetyl)-6-ethyl-4-hydroxy-1-methylquinolin-2-one?
The InChIKey is IYVBTNFSIFUZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO3/c1-3-7-4-5-9-8(6-7)11(18)10(12(19)13(15)16)14(20)17(9)2/h4-6,13,18H,3H2,1-2H3.
What are the key properties of 3-(2,2-dichloroacetyl)-6-ethyl-4-hydroxy-1-methylquinolin-2-one?
3-(2,2-dichloroacetyl)-6-ethyl-4-hydroxy-1-methylquinolin-2-one has a molecular weight of 314.17 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dichloroacetyl)-6-ethyl-4-hydroxy-1-methylquinolin-2-one is sourced from PubChem (CID 110273242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).