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

C11H12Br2O2 — CID 131405805

IUPAC2-bromo-1-[2-(bromomethyl)-3-methoxyphenyl]propan-1-one
SMILESCOc1cccc(C(=O)C(C)Br)c1CBr
InChIInChI=1S/C11H12Br2O2/c1-7(13)11(14)8-4-3-5-10(15-2)9(8)6-12/h3-5,7H,6H2,1-2H3
InChIKeyQBWACICTPFOUOP-UHFFFAOYSA-N
MW336.02 g/mol
LogP3.56
Rot. Bonds4

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

2-bromo-1-[2-(bromomethyl)-3-methoxyphenyl]propan-1-one (PubChem CID 131405805) has the molecular formula C11H12Br2O2 and a molecular weight of 336.02 g/mol. Its IUPAC name is 2-bromo-1-[2-(bromomethyl)-3-methoxyphenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-(bromomethyl)-3-methoxyphenyl]propan-1-one
PubChem CID131405805
Molecular FormulaC11H12Br2O2
Molecular Weight336.02 g/mol
Exact Mass333.92
IUPAC Name2-bromo-1-[2-(bromomethyl)-3-methoxyphenyl]propan-1-one
SMILESCOc1cccc(C(=O)C(C)Br)c1CBr
InChIInChI=1S/C11H12Br2O2/c1-7(13)11(14)8-4-3-5-10(15-2)9(8)6-12/h3-5,7H,6H2,1-2H3
InChIKeyQBWACICTPFOUOP-UHFFFAOYSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.02
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-bromopropanoyl)-6-methoxyphenyl]acetic acid
CID 170838227
(2S)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723757
(2R)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723758
2-bromo-1-[2-(bromomethyl)-3-fluorophenyl]propan-1-one
CID 130822914
2-bromo-1-(2-ethoxy-3-methoxyphenyl)propan-1-one
CID 134618688
2-(bromomethyl)-1-(dibromomethyl)-3-methoxybenzene
CID 14892473
2-bromo-1-[3-(bromomethyl)-2-fluorophenyl]propan-1-one
CID 130924550
2-bromo-1-(2,4-dimethoxy-3-methylphenyl)propan-1-one
CID 14199715
methyl 2-amino-3-(2-bromopropanoyl)benzoate
CID 134648420
methyl 2-(bromomethyl)-3-tri(propan-2-yl)silyloxybenzoate
CID 171784733
2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 12937025
2-bromo-1-[2-(bromomethyl)-5-methoxyphenyl]propan-1-one
CID 131405808

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(bromomethyl)-3-methoxyphenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[2-(bromomethyl)-3-methoxyphenyl]propan-1-one (CID 131405805) is 2-bromo-1-[2-(bromomethyl)-3-methoxyphenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[2-(bromomethyl)-3-methoxyphenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[2-(bromomethyl)-3-methoxyphenyl]propan-1-one is COc1cccc(C(=O)C(C)Br)c1CBr.
What is the InChIKey of 2-bromo-1-[2-(bromomethyl)-3-methoxyphenyl]propan-1-one?
The InChIKey is QBWACICTPFOUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O2/c1-7(13)11(14)8-4-3-5-10(15-2)9(8)6-12/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-bromo-1-[2-(bromomethyl)-3-methoxyphenyl]propan-1-one?
2-bromo-1-[2-(bromomethyl)-3-methoxyphenyl]propan-1-one has a molecular weight of 336.02 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(bromomethyl)-3-methoxyphenyl]propan-1-one is sourced from PubChem (CID 131405805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).