2-bromo-1-[4-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone

C12H12BrN2O+ — CID 58995278

IUPAC2-bromo-1-[4-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone
SMILESCc1c[n+](-c2ccc(C(=O)CBr)cc2)c[nH]1
InChIInChI=1S/C12H11BrN2O/c1-9-7-15(8-14-9)11-4-2-10(3-5-11)12(16)6-13/h2-5,7-8H,6H2,1H3/p+1
InChIKeyLKQQZQZAQABIRT-UHFFFAOYSA-O
MW280.15 g/mol
LogP2.18
Rot. Bonds3

About 2-bromo-1-[4-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone

2-bromo-1-[4-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone (PubChem CID 58995278) has the molecular formula C12H12BrN2O+ and a molecular weight of 280.15 g/mol. Its IUPAC name is 2-bromo-1-[4-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone
PubChem CID58995278
Molecular FormulaC12H12BrN2O+
Molecular Weight280.15 g/mol
Exact Mass279.01
IUPAC Name2-bromo-1-[4-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone
SMILESCc1c[n+](-c2ccc(C(=O)CBr)cc2)c[nH]1
InChIInChI=1S/C12H11BrN2O/c1-9-7-15(8-14-9)11-4-2-10(3-5-11)12(16)6-13/h2-5,7-8H,6H2,1H3/p+1
InChIKeyLKQQZQZAQABIRT-UHFFFAOYSA-O
XLogP2.18
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-bromo-1-[4-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]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-[4-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone (CID 58995278) is 2-bromo-1-[4-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone is Cc1c[n+](-c2ccc(C(=O)CBr)cc2)c[nH]1.
What is the InChIKey of 2-bromo-1-[4-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone?
The InChIKey is LKQQZQZAQABIRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11BrN2O/c1-9-7-15(8-14-9)11-4-2-10(3-5-11)12(16)6-13/h2-5,7-8H,6H2,1H3/p+1.
What are the key properties of 2-bromo-1-[4-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone?
2-bromo-1-[4-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone has a molecular weight of 280.15 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone is sourced from PubChem (CID 58995278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).