3-(2,2-dichloroacetyl)-1-methylquinoline-2,4-dione

C12H9Cl2NO3 — CID 71331151

IUPAC3-(2,2-dichloroacetyl)-1-methylquinoline-2,4-dione
SMILESCN1C(=O)C(C(=O)C(Cl)Cl)C(=O)c2ccccc21
InChIInChI=1S/C12H9Cl2NO3/c1-15-7-5-3-2-4-6(7)9(16)8(12(15)18)10(17)11(13)14/h2-5,8,11H,1H3
InChIKeyCOBZLDCGMCYAFO-UHFFFAOYSA-N
MW286.11 g/mol
LogP1.83
Rot. Bonds2

About 3-(2,2-dichloroacetyl)-1-methylquinoline-2,4-dione

3-(2,2-dichloroacetyl)-1-methylquinoline-2,4-dione (PubChem CID 71331151) has the molecular formula C12H9Cl2NO3 and a molecular weight of 286.11 g/mol. Its IUPAC name is 3-(2,2-dichloroacetyl)-1-methylquinoline-2,4-dione.

Molecular Properties

Compound Name3-(2,2-dichloroacetyl)-1-methylquinoline-2,4-dione
PubChem CID71331151
Molecular FormulaC12H9Cl2NO3
Molecular Weight286.11 g/mol
Exact Mass285.00
IUPAC Name3-(2,2-dichloroacetyl)-1-methylquinoline-2,4-dione
SMILESCN1C(=O)C(C(=O)C(Cl)Cl)C(=O)c2ccccc21
InChIInChI=1S/C12H9Cl2NO3/c1-15-7-5-3-2-4-6(7)9(16)8(12(15)18)10(17)11(13)14/h2-5,8,11H,1H3
InChIKeyCOBZLDCGMCYAFO-UHFFFAOYSA-N
XLogP1.83
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.11
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-ethyl-2,4-dioxoquinoline-3-carboxylate
CID 7020698
3-acetyl-1-benzylquinoline-2,4-dione
CID 172882979
3-acetyl-1-butylquinoline-2,4-dione
CID 172882981
(7S)-5-methyl-7-propan-2-yl-7H-benzo[d][1]benzazepin-6-one
CID 58780288
2-(2-methylbutanoyl)indene-1,3-dione
CID 70636763
(3R)-1,3-dimethyl-4,1-benzoxazepine-2,5-dione
CID 643298
7-fluoro-1-methyl-2,4-dioxoquinoline-3-carboxamide
CID 22250097
2-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide
CID 14208250
3-bromo-1,4-dimethyl-3H-1,4-benzodiazepine-2,5-dione
CID 45024476
3-(difluoromethyl)-1,4-dimethyl-3H-quinoxalin-2-one
CID 164577895
ethyl 2,4-dioxo-1-pentylquinoline-3-carboxylate
CID 10380244
2-(1-methyl-2-oxoindol-3-ylidene)acetyl chloride
CID 164576931

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dichloroacetyl)-1-methylquinoline-2,4-dione?
The IUPAC name of 3-(2,2-dichloroacetyl)-1-methylquinoline-2,4-dione (CID 71331151) is 3-(2,2-dichloroacetyl)-1-methylquinoline-2,4-dione.
What is the SMILES notation for 3-(2,2-dichloroacetyl)-1-methylquinoline-2,4-dione?
The canonical SMILES for 3-(2,2-dichloroacetyl)-1-methylquinoline-2,4-dione is CN1C(=O)C(C(=O)C(Cl)Cl)C(=O)c2ccccc21.
What is the InChIKey of 3-(2,2-dichloroacetyl)-1-methylquinoline-2,4-dione?
The InChIKey is COBZLDCGMCYAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO3/c1-15-7-5-3-2-4-6(7)9(16)8(12(15)18)10(17)11(13)14/h2-5,8,11H,1H3.
What are the key properties of 3-(2,2-dichloroacetyl)-1-methylquinoline-2,4-dione?
3-(2,2-dichloroacetyl)-1-methylquinoline-2,4-dione has a molecular weight of 286.11 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dichloroacetyl)-1-methylquinoline-2,4-dione is sourced from PubChem (CID 71331151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).