2-bromo-1-(3,4-dimethylphenyl)ethanone

C10H11BrO — CID 3703113

IUPAC2-bromo-1-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)CBr)cc1C
InChIInChI=1S/C10H11BrO/c1-7-3-4-9(5-8(7)2)10(12)6-11/h3-5H,6H2,1-2H3
InChIKeyLTCYMNSEASALNB-UHFFFAOYSA-N
MW227.10 g/mol
LogP2.88
Rot. Bonds2

About 2-bromo-1-(3,4-dimethylphenyl)ethanone

2-bromo-1-(3,4-dimethylphenyl)ethanone (PubChem CID 3703113) has the molecular formula C10H11BrO and a molecular weight of 227.10 g/mol. Its IUPAC name is 2-bromo-1-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3,4-dimethylphenyl)ethanone
PubChem CID3703113
Molecular FormulaC10H11BrO
Molecular Weight227.10 g/mol
Exact Mass226.00
IUPAC Name2-bromo-1-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)CBr)cc1C
InChIInChI=1S/C10H11BrO/c1-7-3-4-9(5-8(7)2)10(12)6-11/h3-5H,6H2,1-2H3
InChIKeyLTCYMNSEASALNB-UHFFFAOYSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.10
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(3,4-dimethylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(3,4-dimethylphenyl)ethanone (CID 3703113) is 2-bromo-1-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(3,4-dimethylphenyl)ethanone is Cc1ccc(C(=O)CBr)cc1C.
What is the InChIKey of 2-bromo-1-(3,4-dimethylphenyl)ethanone?
The InChIKey is LTCYMNSEASALNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO/c1-7-3-4-9(5-8(7)2)10(12)6-11/h3-5H,6H2,1-2H3.
What are the key properties of 2-bromo-1-(3,4-dimethylphenyl)ethanone?
2-bromo-1-(3,4-dimethylphenyl)ethanone has a molecular weight of 227.10 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 3703113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).