1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one

C10H10BrClO — CID 130766658

IUPAC1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one
SMILESCc1cccc(Br)c1CC(=O)CCl
InChIInChI=1S/C10H10BrClO/c1-7-3-2-4-10(11)9(7)5-8(13)6-12/h2-4H,5-6H2,1H3
InChIKeyKNHBUXXGNMYOIS-UHFFFAOYSA-N
MW261.55 g/mol
LogP3.11
Rot. Bonds3

About 1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one

1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one (PubChem CID 130766658) has the molecular formula C10H10BrClO and a molecular weight of 261.55 g/mol. Its IUPAC name is 1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one.

Molecular Properties

Compound Name1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one
PubChem CID130766658
Molecular FormulaC10H10BrClO
Molecular Weight261.55 g/mol
Exact Mass259.96
IUPAC Name1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one
SMILESCc1cccc(Br)c1CC(=O)CCl
InChIInChI=1S/C10H10BrClO/c1-7-3-2-4-10(11)9(7)5-8(13)6-12/h2-4H,5-6H2,1H3
InChIKeyKNHBUXXGNMYOIS-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 ≤ 500261.55
LogP ≤ 53.11
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-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one
CID 131294965
2-(2-bromo-6-methylphenyl)acetic acid
CID 84736031
ethyl 2-(2-bromo-6-methylphenyl)acetate
CID 134615175
1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one
CID 134615507
1-chloro-3-(2-fluoro-3-methylphenyl)propan-2-one
CID 130881857
1-(2-amino-3-bromophenyl)-3-chloropropan-2-one
CID 130952935
1-(2-bromo-6-methylphenyl)-2-chloroethanone
CID 130742601
1-[2-bromo-6-(chloromethyl)phenyl]propan-2-one
CID 118821090
1-chloro-3-(3-methyl-2-sulfanylphenyl)propan-2-one
CID 130881828
1-(5-bromo-2-methylphenyl)-3-chloropropan-2-one
CID 130766659
(2-bromo-6-methylphenyl)methanethiol
CID 58959751
1-[3-bromo-2-(trifluoromethyl)phenyl]-3-chloropropan-2-one
CID 134615525

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one?
The IUPAC name of 1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one (CID 130766658) is 1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one.
What is the SMILES notation for 1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one?
The canonical SMILES for 1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one is Cc1cccc(Br)c1CC(=O)CCl.
What is the InChIKey of 1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one?
The InChIKey is KNHBUXXGNMYOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO/c1-7-3-2-4-10(11)9(7)5-8(13)6-12/h2-4H,5-6H2,1H3.
What are the key properties of 1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one?
1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one has a molecular weight of 261.55 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 1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one is sourced from PubChem (CID 130766658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).