1-(2-chloro-3-methylphenyl)-3,3-dimethylbutan-2-one

C13H17ClO — CID 158906021

IUPAC1-(2-chloro-3-methylphenyl)-3,3-dimethylbutan-2-one
SMILESCc1cccc(CC(=O)C(C)(C)C)c1Cl
InChIInChI=1S/C13H17ClO/c1-9-6-5-7-10(12(9)14)8-11(15)13(2,3)4/h5-7H,8H2,1-4H3
InChIKeyGYHINEFWYWMPLV-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.81
Rot. Bonds2

About 1-(2-chloro-3-methylphenyl)-3,3-dimethylbutan-2-one

1-(2-chloro-3-methylphenyl)-3,3-dimethylbutan-2-one (PubChem CID 158906021) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-(2-chloro-3-methylphenyl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(2-chloro-3-methylphenyl)-3,3-dimethylbutan-2-one
PubChem CID158906021
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name1-(2-chloro-3-methylphenyl)-3,3-dimethylbutan-2-one
SMILESCc1cccc(CC(=O)C(C)(C)C)c1Cl
InChIInChI=1S/C13H17ClO/c1-9-6-5-7-10(12(9)14)8-11(15)13(2,3)4/h5-7H,8H2,1-4H3
InChIKeyGYHINEFWYWMPLV-UHFFFAOYSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-3-methylphenyl)propan-2-one
CID 67126230
3-(2-chloro-3-methylphenyl)-2,2-dimethylpropanoic acid
CID 117326132
1-(2-bromophenyl)-3,3-dimethylbutan-2-one
CID 59617524
1-(2,3-dichlorophenyl)-3,3-difluorobutan-2-one
CID 130757125
1-(2,3-dimethylphenyl)-4,4-dimethylpentan-3-one
CID 64502669
1-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446016
2-(2-chloro-3-methylphenyl)acetaldehyde
CID 59259547
1-(3-chlorophenyl)-3,3-dimethylbutan-2-one
CID 59128725
3-amino-3-methyl-1-(2-methylphenyl)butan-2-one
CID 116560190
1-(2-chloro-3-methylphenyl)propan-2-ol
CID 117279944
2-chloro-1-methyl-3-propylbenzene;formaldehyde
CID 177230855
3-amino-1-(2,3-dichlorophenyl)-3-phenylbutan-2-one
CID 107311328

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-methylphenyl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(2-chloro-3-methylphenyl)-3,3-dimethylbutan-2-one (CID 158906021) is 1-(2-chloro-3-methylphenyl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(2-chloro-3-methylphenyl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(2-chloro-3-methylphenyl)-3,3-dimethylbutan-2-one is Cc1cccc(CC(=O)C(C)(C)C)c1Cl.
What is the InChIKey of 1-(2-chloro-3-methylphenyl)-3,3-dimethylbutan-2-one?
The InChIKey is GYHINEFWYWMPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-9-6-5-7-10(12(9)14)8-11(15)13(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of 1-(2-chloro-3-methylphenyl)-3,3-dimethylbutan-2-one?
1-(2-chloro-3-methylphenyl)-3,3-dimethylbutan-2-one has a molecular weight of 224.73 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-methylphenyl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 158906021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).