2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one

C12H15BrO2 — CID 12937025

IUPAC2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
SMILESCOc1cc(C)c(C)cc1C(=O)C(C)Br
InChIInChI=1S/C12H15BrO2/c1-7-5-10(12(14)9(3)13)11(15-4)6-8(7)2/h5-6,9H,1-4H3
InChIKeyGNFCMZHVTPPTQZ-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.28
Rot. Bonds3

About 2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one

2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one (PubChem CID 12937025) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
PubChem CID12937025
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
SMILESCOc1cc(C)c(C)cc1C(=O)C(C)Br
InChIInChI=1S/C12H15BrO2/c1-7-5-10(12(14)9(3)13)11(15-4)6-8(7)2/h5-6,9H,1-4H3
InChIKeyGNFCMZHVTPPTQZ-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.28
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-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82489786
2-bromo-3-chloro-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 82124813
1-(5-bromo-2-methoxy-4-methylphenyl)-2-methylpropan-1-one
CID 65439526
2-methoxy-4,5-dimethylbenzoyl bromide
CID 116924546
4-amino-1-(2-methoxy-4,5-dimethylphenyl)-2-methylbutan-1-one
CID 116915986
2-bromo-2-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)ethanone
CID 116863865
(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-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 62866207
1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutane-1,2-dione
CID 82129212
2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]propan-1-one
CID 134619118
2-bromo-1-(2,4-dimethoxy-3-methylphenyl)propan-1-one
CID 14199715

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one?
The IUPAC name of 2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one (CID 12937025) is 2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one?
The canonical SMILES for 2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one is COc1cc(C)c(C)cc1C(=O)C(C)Br.
What is the InChIKey of 2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one?
The InChIKey is GNFCMZHVTPPTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-7-5-10(12(14)9(3)13)11(15-4)6-8(7)2/h5-6,9H,1-4H3.
What are the key properties of 2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one?
2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one has a molecular weight of 271.15 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one is sourced from PubChem (CID 12937025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).