5-chloro-3-[(2-methylphenyl)methyl]pentan-2-one

C13H17ClO — CID 103344201

IUPAC5-chloro-3-[(2-methylphenyl)methyl]pentan-2-one
SMILESCC(=O)C(CCCl)Cc1ccccc1C
InChIInChI=1S/C13H17ClO/c1-10-5-3-4-6-12(10)9-13(7-8-14)11(2)15/h3-6,13H,7-9H2,1-2H3
InChIKeyXSVRBFWOQAYVNQ-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.37
Rot. Bonds5

About 5-chloro-3-[(2-methylphenyl)methyl]pentan-2-one

5-chloro-3-[(2-methylphenyl)methyl]pentan-2-one (PubChem CID 103344201) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 5-chloro-3-[(2-methylphenyl)methyl]pentan-2-one.

Molecular Properties

Compound Name5-chloro-3-[(2-methylphenyl)methyl]pentan-2-one
PubChem CID103344201
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name5-chloro-3-[(2-methylphenyl)methyl]pentan-2-one
SMILESCC(=O)C(CCCl)Cc1ccccc1C
InChIInChI=1S/C13H17ClO/c1-10-5-3-4-6-12(10)9-13(7-8-14)11(2)15/h3-6,13H,7-9H2,1-2H3
InChIKeyXSVRBFWOQAYVNQ-UHFFFAOYSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-chloro-3-[(2-methylphenyl)methyl]pentan-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-(hydroxymethyl)-3-(2-methylphenyl)propanoic acid
CID 22418915
4,4,4-trifluoro-2-[(2-methylphenyl)methyl]butanoic acid
CID 79419142
5-chloro-3-[(5-ethylthiophen-2-yl)methyl]pentan-2-one
CID 103344261
3-[(4-bromo-2-chlorophenyl)methyl]-5-chloropentan-2-one
CID 103344232
(2R)-2-methyl-3-(2-methylphenyl)propanoyl chloride
CID 42328007
5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentanoic acid
CID 65098146
5-fluoro-2-[(2-methylphenyl)methyl]pentanoic acid
CID 81113888
dichloromethane;2-(2-methylphenyl)acetic acid
CID 174962889
(2R)-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 39237237
2-[(2-methylphenyl)methyl]-4-phenylsulfanylbutanoic acid
CID 79227289
N-[1-(2-methylphenyl)propan-2-yl]acetamide
CID 541803
2-(aminomethyl)-N,N-dimethyl-3-(2-methylphenyl)propanamide
CID 62081363

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2-methylphenyl)methyl]pentan-2-one?
The IUPAC name of 5-chloro-3-[(2-methylphenyl)methyl]pentan-2-one (CID 103344201) is 5-chloro-3-[(2-methylphenyl)methyl]pentan-2-one.
What is the SMILES notation for 5-chloro-3-[(2-methylphenyl)methyl]pentan-2-one?
The canonical SMILES for 5-chloro-3-[(2-methylphenyl)methyl]pentan-2-one is CC(=O)C(CCCl)Cc1ccccc1C.
What is the InChIKey of 5-chloro-3-[(2-methylphenyl)methyl]pentan-2-one?
The InChIKey is XSVRBFWOQAYVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-10-5-3-4-6-12(10)9-13(7-8-14)11(2)15/h3-6,13H,7-9H2,1-2H3.
What are the key properties of 5-chloro-3-[(2-methylphenyl)methyl]pentan-2-one?
5-chloro-3-[(2-methylphenyl)methyl]pentan-2-one has a molecular weight of 224.73 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2-methylphenyl)methyl]pentan-2-one is sourced from PubChem (CID 103344201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).