1-chloro-1-(2,6-dimethylphenyl)propan-2-one

C11H13ClO — CID 130894296

IUPAC1-chloro-1-(2,6-dimethylphenyl)propan-2-one
SMILESCC(=O)C(Cl)c1c(C)cccc1C
InChIInChI=1S/C11H13ClO/c1-7-5-4-6-8(2)10(7)11(12)9(3)13/h4-6,11H,1-3H3
InChIKeyRNEYDRYQKCKDCG-UHFFFAOYSA-N
MW196.68 g/mol
LogP3.17
Rot. Bonds2

About 1-chloro-1-(2,6-dimethylphenyl)propan-2-one

1-chloro-1-(2,6-dimethylphenyl)propan-2-one (PubChem CID 130894296) has the molecular formula C11H13ClO and a molecular weight of 196.68 g/mol. Its IUPAC name is 1-chloro-1-(2,6-dimethylphenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-1-(2,6-dimethylphenyl)propan-2-one
PubChem CID130894296
Molecular FormulaC11H13ClO
Molecular Weight196.68 g/mol
Exact Mass196.07
IUPAC Name1-chloro-1-(2,6-dimethylphenyl)propan-2-one
SMILESCC(=O)C(Cl)c1c(C)cccc1C
InChIInChI=1S/C11H13ClO/c1-7-5-4-6-8(2)10(7)11(12)9(3)13/h4-6,11H,1-3H3
InChIKeyRNEYDRYQKCKDCG-UHFFFAOYSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-(2-chloro-6-methylphenyl)propan-2-one
CID 131029150
1-chloro-1-(2-methoxy-6-methylphenyl)propan-2-one
CID 130839901
1-chloro-1-(2-fluoro-3-methylphenyl)propan-2-one
CID 131010218
1-(2-amino-3-methylphenyl)-1-chloropropan-2-one
CID 130785658
1-chloro-1-(2-hydroxy-6-methylsulfanylphenyl)propan-2-one
CID 130777829
1-(2,6-dimethylphenyl)-1-methoxypropan-2-one
CID 83224357
(E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid
CID 134616979
3-bromo-2-(1-chloro-2-oxopropyl)benzoic acid
CID 131376598
[2-acetyloxy-1,2-bis(2,6-dimethylphenyl)ethyl] acetate
CID 11187358
1-[2,3-bis(difluoromethyl)phenyl]-1-chloropropan-2-one
CID 166640473
4-(2,6-dimethylphenyl)pentan-2-one
CID 21241886
1-chloro-1-phenylpropan-2-one;ethane
CID 143290485

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(2,6-dimethylphenyl)propan-2-one?
The IUPAC name of 1-chloro-1-(2,6-dimethylphenyl)propan-2-one (CID 130894296) is 1-chloro-1-(2,6-dimethylphenyl)propan-2-one.
What is the SMILES notation for 1-chloro-1-(2,6-dimethylphenyl)propan-2-one?
The canonical SMILES for 1-chloro-1-(2,6-dimethylphenyl)propan-2-one is CC(=O)C(Cl)c1c(C)cccc1C.
What is the InChIKey of 1-chloro-1-(2,6-dimethylphenyl)propan-2-one?
The InChIKey is RNEYDRYQKCKDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO/c1-7-5-4-6-8(2)10(7)11(12)9(3)13/h4-6,11H,1-3H3.
What are the key properties of 1-chloro-1-(2,6-dimethylphenyl)propan-2-one?
1-chloro-1-(2,6-dimethylphenyl)propan-2-one has a molecular weight of 196.68 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(2,6-dimethylphenyl)propan-2-one is sourced from PubChem (CID 130894296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).