2-bromo-1-(6-bromo-2-chloro-3-methylphenyl)ethanone

C9H7Br2ClO — CID 171032827

IUPAC2-bromo-1-(6-bromo-2-chloro-3-methylphenyl)ethanone
SMILESCc1ccc(Br)c(C(=O)CBr)c1Cl
InChIInChI=1S/C9H7Br2ClO/c1-5-2-3-6(11)8(9(5)12)7(13)4-10/h2-3H,4H2,1H3
InChIKeyJSJDFMJGZOTPKG-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.99
Rot. Bonds2

About 2-bromo-1-(6-bromo-2-chloro-3-methylphenyl)ethanone

2-bromo-1-(6-bromo-2-chloro-3-methylphenyl)ethanone (PubChem CID 171032827) has the molecular formula C9H7Br2ClO and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-bromo-1-(6-bromo-2-chloro-3-methylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(6-bromo-2-chloro-3-methylphenyl)ethanone
PubChem CID171032827
Molecular FormulaC9H7Br2ClO
Molecular Weight326.42 g/mol
Exact Mass323.86
IUPAC Name2-bromo-1-(6-bromo-2-chloro-3-methylphenyl)ethanone
SMILESCc1ccc(Br)c(C(=O)CBr)c1Cl
InChIInChI=1S/C9H7Br2ClO/c1-5-2-3-6(11)8(9(5)12)7(13)4-10/h2-3H,4H2,1H3
InChIKeyJSJDFMJGZOTPKG-UHFFFAOYSA-N
XLogP3.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.99
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-(6-amino-2-chloro-3-methylphenyl)-2-bromoethanone
CID 171022483
1-(6-bromo-2-chloro-3-methylphenyl)ethanone
CID 131313188
2-bromo-1-(2,3-dichloro-6-methylphenyl)ethanone
CID 130822903
2-bromo-1-(3-bromo-6-chloro-2-methylphenyl)ethanone
CID 171032819
1-(2-amino-6-bromo-3-chlorophenyl)-2-bromoethanone
CID 171012100
2-chloro-1-(2-chloro-3,6-dimethylphenyl)ethanone
CID 171008689
1-(2-bromo-6-methylphenyl)-2-chloroethanone
CID 130742601
2-bromo-1-(2,6-dimethylphenyl)ethanone
CID 14972767
2-bromo-1-(2-bromo-6-iodo-3-methylphenyl)ethanone
CID 171033506
1-bromo-2-(bromomethyl)-3-chloro-4-methylbenzene
CID 131612949
2-bromo-1-(2,3,6-trichlorophenyl)ethanone
CID 82629678
2-bromo-1-(2,4-dibromo-3-chlorophenyl)ethanone
CID 171009965

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(6-bromo-2-chloro-3-methylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(6-bromo-2-chloro-3-methylphenyl)ethanone (CID 171032827) is 2-bromo-1-(6-bromo-2-chloro-3-methylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(6-bromo-2-chloro-3-methylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(6-bromo-2-chloro-3-methylphenyl)ethanone is Cc1ccc(Br)c(C(=O)CBr)c1Cl.
What is the InChIKey of 2-bromo-1-(6-bromo-2-chloro-3-methylphenyl)ethanone?
The InChIKey is JSJDFMJGZOTPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2ClO/c1-5-2-3-6(11)8(9(5)12)7(13)4-10/h2-3H,4H2,1H3.
What are the key properties of 2-bromo-1-(6-bromo-2-chloro-3-methylphenyl)ethanone?
2-bromo-1-(6-bromo-2-chloro-3-methylphenyl)ethanone has a molecular weight of 326.42 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(6-bromo-2-chloro-3-methylphenyl)ethanone is sourced from PubChem (CID 171032827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).