1-(3-chloro-2-methylphenyl)-2-methylbutan-1-one

C12H15ClO — CID 107101742

IUPAC1-(3-chloro-2-methylphenyl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1cccc(Cl)c1C
InChIInChI=1S/C12H15ClO/c1-4-8(2)12(14)10-6-5-7-11(13)9(10)3/h5-8H,4H2,1-3H3
InChIKeyADAPDWSWLGHNHY-UHFFFAOYSA-N
MW210.70 g/mol
LogP3.88
Rot. Bonds3

About 1-(3-chloro-2-methylphenyl)-2-methylbutan-1-one

1-(3-chloro-2-methylphenyl)-2-methylbutan-1-one (PubChem CID 107101742) has the molecular formula C12H15ClO and a molecular weight of 210.70 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-2-methylbutan-1-one
PubChem CID107101742
Molecular FormulaC12H15ClO
Molecular Weight210.70 g/mol
Exact Mass210.08
IUPAC Name1-(3-chloro-2-methylphenyl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1cccc(Cl)c1C
InChIInChI=1S/C12H15ClO/c1-4-8(2)12(14)10-6-5-7-11(13)9(10)3/h5-8H,4H2,1-3H3
InChIKeyADAPDWSWLGHNHY-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.70
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(3-chloro-2-methylphenyl)-2-methylbutan-1-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

1-(2-chloro-4-hydroxyphenyl)-2-methylbutan-1-one
CID 139652422
3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 107097794
5-(3-chloro-2-methylphenyl)-3-methyl-5-oxopentanoic acid
CID 146004305
N-butan-2-yl-2-[2-methyl-3-(2-methylbutanoyl)phenoxy]acetamide
CID 142517104
1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one
CID 107101520
1-(2-chlorophenyl)-3-(ethylamino)-2-methylpropan-1-one
CID 116565139
2-methyl-1-(2-methyl-1H-indol-7-yl)butan-1-one
CID 126675965
1-(4-chloro-2,3-dimethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one
CID 14071351
(2S)-2-[(3-chloro-2-methylbenzoyl)amino]propanoic acid
CID 107095878
(3-chloro-2-methylphenyl)-cycloheptylmethanone
CID 107101795
3-chloro-N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylbenzamide
CID 107097730
2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid
CID 107095969

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-2-methylbutan-1-one?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-2-methylbutan-1-one (CID 107101742) is 1-(3-chloro-2-methylphenyl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-2-methylbutan-1-one?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-2-methylbutan-1-one is CCC(C)C(=O)c1cccc(Cl)c1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-2-methylbutan-1-one?
The InChIKey is ADAPDWSWLGHNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO/c1-4-8(2)12(14)10-6-5-7-11(13)9(10)3/h5-8H,4H2,1-3H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-2-methylbutan-1-one?
1-(3-chloro-2-methylphenyl)-2-methylbutan-1-one has a molecular weight of 210.70 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-2-methylbutan-1-one is sourced from PubChem (CID 107101742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).