2-(4-bromo-2-methyl-5-nitroimidazol-1-yl)-1-(4-chlorophenyl)ethanone

C12H9BrClN3O3 — CID 10546346

IUPAC2-(4-bromo-2-methyl-5-nitroimidazol-1-yl)-1-(4-chlorophenyl)ethanone
SMILESCc1nc(Br)c([N+](=O)[O-])n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H9BrClN3O3/c1-7-15-11(13)12(17(19)20)16(7)6-10(18)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3
InChIKeyAZOQJHMYTUKXNU-UHFFFAOYSA-N
MW358.58 g/mol
LogP3.40
Rot. Bonds4

About 2-(4-bromo-2-methyl-5-nitroimidazol-1-yl)-1-(4-chlorophenyl)ethanone

2-(4-bromo-2-methyl-5-nitroimidazol-1-yl)-1-(4-chlorophenyl)ethanone (PubChem CID 10546346) has the molecular formula C12H9BrClN3O3 and a molecular weight of 358.58 g/mol. Its IUPAC name is 2-(4-bromo-2-methyl-5-nitroimidazol-1-yl)-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-methyl-5-nitroimidazol-1-yl)-1-(4-chlorophenyl)ethanone
PubChem CID10546346
Molecular FormulaC12H9BrClN3O3
Molecular Weight358.58 g/mol
Exact Mass356.95
IUPAC Name2-(4-bromo-2-methyl-5-nitroimidazol-1-yl)-1-(4-chlorophenyl)ethanone
SMILESCc1nc(Br)c([N+](=O)[O-])n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H9BrClN3O3/c1-7-15-11(13)12(17(19)20)16(7)6-10(18)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3
InChIKeyAZOQJHMYTUKXNU-UHFFFAOYSA-N
XLogP3.40
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.58
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-2-(4,5-dinitroimidazol-1-yl)ethanone
CID 4979576
3-bromo-1-[2-(4-chlorophenyl)-2-oxoethyl]-5-nitropyridin-2-one
CID 115687188
2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone
CID 9420213
2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-fluorophenyl)ethanone
CID 42630511
2-(3-bromo-1,2,4-triazol-1-yl)-1-(4-chlorophenyl)ethanone
CID 57177468
(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 40895044
2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-chlorophenyl)ethanone
CID 21205476
3-[2-(4-chlorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one
CID 79374810
4-chloro-N-[[5-methyl-3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]benzamide
CID 5186361
1-(4-chlorophenyl)-2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 69482184
N-(4-chlorobenzoyl)-2-ethyl-6-nitropyridine-4-carboxamide
CID 54336800
5-chloro-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methylpyridazin-3-one
CID 166162785

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methyl-5-nitroimidazol-1-yl)-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-(4-bromo-2-methyl-5-nitroimidazol-1-yl)-1-(4-chlorophenyl)ethanone (CID 10546346) is 2-(4-bromo-2-methyl-5-nitroimidazol-1-yl)-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-(4-bromo-2-methyl-5-nitroimidazol-1-yl)-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-(4-bromo-2-methyl-5-nitroimidazol-1-yl)-1-(4-chlorophenyl)ethanone is Cc1nc(Br)c([N+](=O)[O-])n1CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-bromo-2-methyl-5-nitroimidazol-1-yl)-1-(4-chlorophenyl)ethanone?
The InChIKey is AZOQJHMYTUKXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3O3/c1-7-15-11(13)12(17(19)20)16(7)6-10(18)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3.
What are the key properties of 2-(4-bromo-2-methyl-5-nitroimidazol-1-yl)-1-(4-chlorophenyl)ethanone?
2-(4-bromo-2-methyl-5-nitroimidazol-1-yl)-1-(4-chlorophenyl)ethanone has a molecular weight of 358.58 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methyl-5-nitroimidazol-1-yl)-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 10546346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).