4-(2-chlorophenyl)-3-methylbutan-2-one

C11H13ClO — CID 59397015

IUPAC4-(2-chlorophenyl)-3-methylbutan-2-one
SMILESCC(=O)C(C)Cc1ccccc1Cl
InChIInChI=1S/C11H13ClO/c1-8(9(2)13)7-10-5-3-4-6-11(10)12/h3-6,8H,7H2,1-2H3
InChIKeyCSLGUUGVIZTPGL-UHFFFAOYSA-N
MW196.68 g/mol
LogP3.11
Rot. Bonds3

About 4-(2-chlorophenyl)-3-methylbutan-2-one

4-(2-chlorophenyl)-3-methylbutan-2-one (PubChem CID 59397015) has the molecular formula C11H13ClO and a molecular weight of 196.68 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-methylbutan-2-one
PubChem CID59397015
Molecular FormulaC11H13ClO
Molecular Weight196.68 g/mol
Exact Mass196.07
IUPAC Name4-(2-chlorophenyl)-3-methylbutan-2-one
SMILESCC(=O)C(C)Cc1ccccc1Cl
InChIInChI=1S/C11H13ClO/c1-8(9(2)13)7-10-5-3-4-6-11(10)12/h3-6,8H,7H2,1-2H3
InChIKeyCSLGUUGVIZTPGL-UHFFFAOYSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
3-bromo-4-(2-chlorophenyl)butan-2-one
CID 62395500
4-(2,5-dichlorophenyl)-3-methylbutan-2-one
CID 65316691
3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid
CID 11207203
3-[(2-chlorophenyl)methyl]-4-(dimethylamino)butan-2-one
CID 67666684
1-chloro-2-(2,3-dimethylbutyl)benzene
CID 123440272
3-(2-chlorophenyl)-1-(4-hydroxypiperidin-1-yl)-2-methylpropan-1-one
CID 109378493
2-(butan-2-ylamino)-N-[1-(2-chlorophenyl)propan-2-yl]acetamide
CID 60853929
(3R,6S)-1,8-bis(2-chlorophenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione
CID 54545376
1-(2-chlorophenyl)-4-methylpentan-3-one
CID 43370393
(3R)-3-azaniumyl-4-(2-chlorophenyl)butanoate
CID 7009706
2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83138130

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-3-methylbutan-2-one?
The IUPAC name of 4-(2-chlorophenyl)-3-methylbutan-2-one (CID 59397015) is 4-(2-chlorophenyl)-3-methylbutan-2-one.
What is the SMILES notation for 4-(2-chlorophenyl)-3-methylbutan-2-one?
The canonical SMILES for 4-(2-chlorophenyl)-3-methylbutan-2-one is CC(=O)C(C)Cc1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-3-methylbutan-2-one?
The InChIKey is CSLGUUGVIZTPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO/c1-8(9(2)13)7-10-5-3-4-6-11(10)12/h3-6,8H,7H2,1-2H3.
What are the key properties of 4-(2-chlorophenyl)-3-methylbutan-2-one?
4-(2-chlorophenyl)-3-methylbutan-2-one has a molecular weight of 196.68 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3-methylbutan-2-one is sourced from PubChem (CID 59397015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).