1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one

C11H12Br2O — CID 131611010

IUPAC1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one
SMILESCc1c(CBr)cccc1CC(=O)CBr
InChIInChI=1S/C11H12Br2O/c1-8-9(5-11(14)7-13)3-2-4-10(8)6-12/h2-4H,5-7H2,1H3
InChIKeyWIYVQOXFLRFRNU-UHFFFAOYSA-N
MW320.02 g/mol
LogP3.40
Rot. Bonds4

About 1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one

1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one (PubChem CID 131611010) has the molecular formula C11H12Br2O and a molecular weight of 320.02 g/mol. Its IUPAC name is 1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one
PubChem CID131611010
Molecular FormulaC11H12Br2O
Molecular Weight320.02 g/mol
Exact Mass317.93
IUPAC Name1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one
SMILESCc1c(CBr)cccc1CC(=O)CBr
InChIInChI=1S/C11H12Br2O/c1-8-9(5-11(14)7-13)3-2-4-10(8)6-12/h2-4H,5-7H2,1H3
InChIKeyWIYVQOXFLRFRNU-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.02
LogP ≤ 53.40
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

3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile
CID 130780168
1-bromo-3-(2-bromo-3-methylphenyl)propan-2-one
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1-bromo-3-[3-(difluoromethoxy)-2-methylphenyl]propan-2-one
CID 134616416
1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one
CID 134616596
1-bromo-3-(2-chloro-3-ethylphenyl)propan-2-one
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1-bromo-3-[2-bromo-6-(bromomethyl)phenyl]propan-2-one
CID 131269888
3-(bromomethyl)-2-methylbenzoate
CID 20520736
1-bromo-3-(2,3-dibromophenyl)propan-2-one
CID 130953439
1-(bromomethyl)-3-[3-(bromomethyl)-2-methylphenyl]-2-methylbenzene
CID 15335999
ethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate
CID 134641025
1-bromo-3-(2-bromo-3-sulfanylphenyl)propan-2-one
CID 130934981
ethyl 2-[2-(3-bromo-2-oxopropyl)-6-methylphenyl]acetate
CID 134631741

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one (CID 131611010) is 1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one is Cc1c(CBr)cccc1CC(=O)CBr.
What is the InChIKey of 1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one?
The InChIKey is WIYVQOXFLRFRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O/c1-8-9(5-11(14)7-13)3-2-4-10(8)6-12/h2-4H,5-7H2,1H3.
What are the key properties of 1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one?
1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one has a molecular weight of 320.02 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one is sourced from PubChem (CID 131611010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).