3-chloro-4-(3-chloro-2-methylphenyl)butan-2-one

C11H12Cl2O — CID 82054505

IUPAC3-chloro-4-(3-chloro-2-methylphenyl)butan-2-one
SMILESCC(=O)C(Cl)Cc1cccc(Cl)c1C
InChIInChI=1S/C11H12Cl2O/c1-7-9(4-3-5-10(7)12)6-11(13)8(2)14/h3-5,11H,6H2,1-2H3
InChIKeyRUQJGMKOJJNUCM-UHFFFAOYSA-N
MW231.12 g/mol
LogP3.39
Rot. Bonds3

About 3-chloro-4-(3-chloro-2-methylphenyl)butan-2-one

3-chloro-4-(3-chloro-2-methylphenyl)butan-2-one (PubChem CID 82054505) has the molecular formula C11H12Cl2O and a molecular weight of 231.12 g/mol. Its IUPAC name is 3-chloro-4-(3-chloro-2-methylphenyl)butan-2-one.

Molecular Properties

Compound Name3-chloro-4-(3-chloro-2-methylphenyl)butan-2-one
PubChem CID82054505
Molecular FormulaC11H12Cl2O
Molecular Weight231.12 g/mol
Exact Mass230.03
IUPAC Name3-chloro-4-(3-chloro-2-methylphenyl)butan-2-one
SMILESCC(=O)C(Cl)Cc1cccc(Cl)c1C
InChIInChI=1S/C11H12Cl2O/c1-7-9(4-3-5-10(7)12)6-11(13)8(2)14/h3-5,11H,6H2,1-2H3
InChIKeyRUQJGMKOJJNUCM-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-chloro-4-(3-chloro-2-methylphenyl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-3-(3-chloro-2-methylphenyl)propanamide
CID 82054509
3-chloro-4-(2-methoxyphenyl)butan-2-one
CID 82185002
(2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenoxy)propanoic acid
CID 100536256
(2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100536619
2-[2-(3-chloro-2-methylphenyl)phenyl]acetic acid
CID 123817311
3-bromo-4-(2,3-dichlorophenyl)butan-2-one
CID 62394098
(2S)-3-(3-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
CID 94711129
(3S)-3-chloro-4-phenylbutan-2-one
CID 93194172
4-(2-chlorophenyl)-3-methylbutan-2-one
CID 59397015
3-bromo-4-(2-chlorophenyl)butan-2-one
CID 62395500
3-bromo-4-(2-bromo-3-chlorophenyl)butan-2-one
CID 103481506
3-[(2,3-dichlorophenyl)methyl]pentan-2-one
CID 107307026

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-chloro-2-methylphenyl)butan-2-one?
The IUPAC name of 3-chloro-4-(3-chloro-2-methylphenyl)butan-2-one (CID 82054505) is 3-chloro-4-(3-chloro-2-methylphenyl)butan-2-one.
What is the SMILES notation for 3-chloro-4-(3-chloro-2-methylphenyl)butan-2-one?
The canonical SMILES for 3-chloro-4-(3-chloro-2-methylphenyl)butan-2-one is CC(=O)C(Cl)Cc1cccc(Cl)c1C.
What is the InChIKey of 3-chloro-4-(3-chloro-2-methylphenyl)butan-2-one?
The InChIKey is RUQJGMKOJJNUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O/c1-7-9(4-3-5-10(7)12)6-11(13)8(2)14/h3-5,11H,6H2,1-2H3.
What are the key properties of 3-chloro-4-(3-chloro-2-methylphenyl)butan-2-one?
3-chloro-4-(3-chloro-2-methylphenyl)butan-2-one has a molecular weight of 231.12 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-chloro-2-methylphenyl)butan-2-one is sourced from PubChem (CID 82054505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).