2-bromo-3-chloro-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one

C12H14BrClO2 — CID 82124813

IUPAC2-bromo-3-chloro-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
SMILESCOc1cc(C)c(C)cc1C(=O)C(Br)CCl
InChIInChI=1S/C12H14BrClO2/c1-7-4-9(12(15)10(13)6-14)11(16-3)5-8(7)2/h4-5,10H,6H2,1-3H3
InChIKeyUCACVXMWFNTSLS-UHFFFAOYSA-N
MW305.60 g/mol
LogP3.50
Rot. Bonds4

About 2-bromo-3-chloro-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one

2-bromo-3-chloro-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one (PubChem CID 82124813) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is 2-bromo-3-chloro-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-3-chloro-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
PubChem CID82124813
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Name2-bromo-3-chloro-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
SMILESCOc1cc(C)c(C)cc1C(=O)C(Br)CCl
InChIInChI=1S/C12H14BrClO2/c1-7-4-9(12(15)10(13)6-14)11(16-3)5-8(7)2/h4-5,10H,6H2,1-3H3
InChIKeyUCACVXMWFNTSLS-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 53.50
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-3-chloro-1-(5-fluoro-2-methoxyphenyl)propan-1-one
CID 82124582
2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 12937025
2-bromo-1-(5-bromo-2-methoxy-4-methylphenyl)butan-1-one
CID 65439724
2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 82048758
2-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82489786
2-methoxy-4,5-dimethylbenzoyl bromide
CID 116924546
2-bromo-2-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)ethanone
CID 116863865
4-amino-1-(2-methoxy-4,5-dimethylphenyl)-2-methylbutan-1-one
CID 116915986
1-(5-bromo-2-methoxy-4-methylphenyl)-2-methylpropan-1-one
CID 65439526
3-(2-methoxy-4,5-dimethylphenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924180
1-(5-bromo-2-methoxy-4-methylphenyl)-2-chloroethanone
CID 65439722
2,3-dichloro-1-(2-methoxy-5-methylphenyl)propan-1-one
CID 82118567

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one?
The IUPAC name of 2-bromo-3-chloro-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one (CID 82124813) is 2-bromo-3-chloro-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one.
What is the SMILES notation for 2-bromo-3-chloro-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one?
The canonical SMILES for 2-bromo-3-chloro-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one is COc1cc(C)c(C)cc1C(=O)C(Br)CCl.
What is the InChIKey of 2-bromo-3-chloro-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one?
The InChIKey is UCACVXMWFNTSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-7-4-9(12(15)10(13)6-14)11(16-3)5-8(7)2/h4-5,10H,6H2,1-3H3.
What are the key properties of 2-bromo-3-chloro-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one?
2-bromo-3-chloro-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one has a molecular weight of 305.60 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one is sourced from PubChem (CID 82124813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).