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

C11H12Br2O — CID 131280613

IUPAC3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one
SMILESCc1cccc(C(=O)CCBr)c1CBr
InChIInChI=1S/C11H12Br2O/c1-8-3-2-4-9(10(8)7-13)11(14)5-6-12/h2-4H,5-7H2,1H3
InChIKeyCAXRSPGQBDRMKJ-UHFFFAOYSA-N
MW320.02 g/mol
LogP3.86
Rot. Bonds4

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

3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one (PubChem CID 131280613) has the molecular formula C11H12Br2O and a molecular weight of 320.02 g/mol. Its IUPAC name is 3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one
PubChem CID131280613
Molecular FormulaC11H12Br2O
Molecular Weight320.02 g/mol
Exact Mass317.93
IUPAC Name3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one
SMILESCc1cccc(C(=O)CCBr)c1CBr
InChIInChI=1S/C11H12Br2O/c1-8-3-2-4-9(10(8)7-13)11(14)5-6-12/h2-4H,5-7H2,1H3
InChIKeyCAXRSPGQBDRMKJ-UHFFFAOYSA-N
XLogP3.86
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 ≤ 53.86
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-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one
CID 131417026
3-bromo-1-(2-ethyl-3-hydroxyphenyl)propan-1-one
CID 134624556
2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid
CID 134621793
[(E)-prop-1-enyl] 2-(bromomethyl)-3-methylbenzoate
CID 143194927
2-[2-(bromomethyl)-3-methylphenyl]-2-methoxyiminoacetic acid
CID 150657532
3-bromo-N-(2-butanoyl-6-methylphenyl)propanamide
CID 21427333
3-bromo-1-(2-ethyl-6-methylphenyl)propan-1-one
CID 134624591
2-[2-(3-chloropropanoyl)-6-methylphenyl]acetic acid
CID 118802856
ethyl 3-(3-bromopropanoyl)-2-methylbenzoate
CID 134632561
3-bromo-1-[3-(bromomethyl)-2-methylsulfanylphenyl]propan-1-one
CID 131474617
1-(2-bromo-3-methylphenyl)butan-1-one
CID 58572622
ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate
CID 134642030

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one (CID 131280613) is 3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one is Cc1cccc(C(=O)CCBr)c1CBr.
What is the InChIKey of 3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one?
The InChIKey is CAXRSPGQBDRMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O/c1-8-3-2-4-9(10(8)7-13)11(14)5-6-12/h2-4H,5-7H2,1H3.
What are the key properties of 3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one?
3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one has a molecular weight of 320.02 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one is sourced from PubChem (CID 131280613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).