2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone;5-(3-bromo-4-methylphenyl)-2-methyl-1H-imidazole

C29H28Br4N2O2 — CID 160654192

IUPAC2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone;5-(3-bromo-4-methylphenyl)-2-methyl-1H-imidazole
SMILESCC(=O)c1ccc(C)c(Br)c1.Cc1ccc(C(=O)CBr)cc1Br.Cc1ncc(-c2ccc(C)c(Br)c2)[nH]1
InChIInChI=1S/C11H11BrN2.C9H8Br2O.C9H9BrO/c1-7-3-4-9(5-10(7)12)11-6-13-8(2)14-11;1-6-2-3-7(4-8(6)11)9(12)5-10;1-6-3-4-8(7(2)11)5-9(6)10/h3-6H,1-2H3,(H,13,14);2-4H,5H2,1H3;3-5H,1-2H3
InChIKeyRKVDRFOERGAWMY-UHFFFAOYSA-N
MW756.17 g/mol
LogP9.75
Rot. Bonds4

About 2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone;5-(3-bromo-4-methylphenyl)-2-methyl-1H-imidazole

2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone;5-(3-bromo-4-methylphenyl)-2-methyl-1H-imidazole (PubChem CID 160654192) has the molecular formula C29H28Br4N2O2 and a molecular weight of 756.17 g/mol. Its IUPAC name is 2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone;5-(3-bromo-4-methylphenyl)-2-methyl-1H-imidazole.

Molecular Properties

Compound Name2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone;5-(3-bromo-4-methylphenyl)-2-methyl-1H-imidazole
PubChem CID160654192
Molecular FormulaC29H28Br4N2O2
Molecular Weight756.17 g/mol
Exact Mass751.89
IUPAC Name2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone;5-(3-bromo-4-methylphenyl)-2-methyl-1H-imidazole
SMILESCC(=O)c1ccc(C)c(Br)c1.Cc1ccc(C(=O)CBr)cc1Br.Cc1ncc(-c2ccc(C)c(Br)c2)[nH]1
InChIInChI=1S/C11H11BrN2.C9H8Br2O.C9H9BrO/c1-7-3-4-9(5-10(7)12)11-6-13-8(2)14-11;1-6-2-3-7(4-8(6)11)9(12)5-10;1-6-3-4-8(7(2)11)5-9(6)10/h3-6H,1-2H3,(H,13,14);2-4H,5H2,1H3;3-5H,1-2H3
InChIKeyRKVDRFOERGAWMY-UHFFFAOYSA-N
XLogP9.75
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.17
LogP ≤ 59.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone;5-(3-bromo-4-methylphenyl)-2-methyl-1H-imidazole?
The IUPAC name of 2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone;5-(3-bromo-4-methylphenyl)-2-methyl-1H-imidazole (CID 160654192) is 2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone;5-(3-bromo-4-methylphenyl)-2-methyl-1H-imidazole.
What is the SMILES notation for 2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone;5-(3-bromo-4-methylphenyl)-2-methyl-1H-imidazole?
The canonical SMILES for 2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone;5-(3-bromo-4-methylphenyl)-2-methyl-1H-imidazole is CC(=O)c1ccc(C)c(Br)c1.Cc1ccc(C(=O)CBr)cc1Br.Cc1ncc(-c2ccc(C)c(Br)c2)[nH]1.
What is the InChIKey of 2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone;5-(3-bromo-4-methylphenyl)-2-methyl-1H-imidazole?
The InChIKey is RKVDRFOERGAWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2.C9H8Br2O.C9H9BrO/c1-7-3-4-9(5-10(7)12)11-6-13-8(2)14-11;1-6-2-3-7(4-8(6)11)9(12)5-10;1-6-3-4-8(7(2)11)5-9(6)10/h3-6H,1-2H3,(H,13,14);2-4H,5H2,1H3;3-5H,1-2H3.
What are the key properties of 2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone;5-(3-bromo-4-methylphenyl)-2-methyl-1H-imidazole?
2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone;5-(3-bromo-4-methylphenyl)-2-methyl-1H-imidazole has a molecular weight of 756.17 g/mol, XLogP of 9.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone;5-(3-bromo-4-methylphenyl)-2-methyl-1H-imidazole is sourced from PubChem (CID 160654192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).