1-bromo-3-(2-bromo-3-methylphenyl)propan-2-one

C10H10Br2O — CID 131052304

IUPAC1-bromo-3-(2-bromo-3-methylphenyl)propan-2-one
SMILESCc1cccc(CC(=O)CBr)c1Br
InChIInChI=1S/C10H10Br2O/c1-7-3-2-4-8(10(7)12)5-9(13)6-11/h2-4H,5-6H2,1H3
InChIKeyUNBFFIXZHSRKTF-UHFFFAOYSA-N
MW306.00 g/mol
LogP3.26
Rot. Bonds3

About 1-bromo-3-(2-bromo-3-methylphenyl)propan-2-one

1-bromo-3-(2-bromo-3-methylphenyl)propan-2-one (PubChem CID 131052304) has the molecular formula C10H10Br2O and a molecular weight of 306.00 g/mol. Its IUPAC name is 1-bromo-3-(2-bromo-3-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(2-bromo-3-methylphenyl)propan-2-one
PubChem CID131052304
Molecular FormulaC10H10Br2O
Molecular Weight306.00 g/mol
Exact Mass303.91
IUPAC Name1-bromo-3-(2-bromo-3-methylphenyl)propan-2-one
SMILESCc1cccc(CC(=O)CBr)c1Br
InChIInChI=1S/C10H10Br2O/c1-7-3-2-4-8(10(7)12)5-9(13)6-11/h2-4H,5-6H2,1H3
InChIKeyUNBFFIXZHSRKTF-UHFFFAOYSA-N
XLogP3.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.00
LogP ≤ 53.26
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-bromo-3-(2,3-dibromophenyl)propan-2-one
CID 130953439
1-bromo-3-(2-bromo-3-sulfanylphenyl)propan-2-one
CID 130934981
1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one
CID 131611010
ethyl 2-[2-(3-bromo-2-oxopropyl)-6-methylphenyl]acetate
CID 134631741
1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one
CID 134616596
1-bromo-3-(2-chloro-3-ethylphenyl)propan-2-one
CID 134616222
(2-bromo-3-methylphenyl)methylurea
CID 91662331
3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile
CID 130780168
3-(2-bromo-3-methylphenyl)propanal
CID 117326157
ethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate
CID 134641025
2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene
CID 167562654
1-bromo-3-[3-bromo-2-(trifluoromethyl)phenyl]propan-2-one
CID 134616492

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-bromo-3-methylphenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(2-bromo-3-methylphenyl)propan-2-one (CID 131052304) is 1-bromo-3-(2-bromo-3-methylphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(2-bromo-3-methylphenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(2-bromo-3-methylphenyl)propan-2-one is Cc1cccc(CC(=O)CBr)c1Br.
What is the InChIKey of 1-bromo-3-(2-bromo-3-methylphenyl)propan-2-one?
The InChIKey is UNBFFIXZHSRKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2O/c1-7-3-2-4-8(10(7)12)5-9(13)6-11/h2-4H,5-6H2,1H3.
What are the key properties of 1-bromo-3-(2-bromo-3-methylphenyl)propan-2-one?
1-bromo-3-(2-bromo-3-methylphenyl)propan-2-one has a molecular weight of 306.00 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-bromo-3-methylphenyl)propan-2-one is sourced from PubChem (CID 131052304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).