2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-fluorophenyl)ethanone

C12H9BrFN3O3 — CID 42630511

IUPAC2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-fluorophenyl)ethanone
SMILESCc1nc([N+](=O)[O-])c(Br)n1CC(=O)c1cccc(F)c1
InChIInChI=1S/C12H9BrFN3O3/c1-7-15-12(17(19)20)11(13)16(7)6-10(18)8-3-2-4-9(14)5-8/h2-5H,6H2,1H3
InChIKeyCPXWLVQYOGFUGE-UHFFFAOYSA-N
MW342.12 g/mol
LogP2.88
Rot. Bonds4

About 2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-fluorophenyl)ethanone

2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-fluorophenyl)ethanone (PubChem CID 42630511) has the molecular formula C12H9BrFN3O3 and a molecular weight of 342.12 g/mol. Its IUPAC name is 2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-fluorophenyl)ethanone
PubChem CID42630511
Molecular FormulaC12H9BrFN3O3
Molecular Weight342.12 g/mol
Exact Mass340.98
IUPAC Name2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-fluorophenyl)ethanone
SMILESCc1nc([N+](=O)[O-])c(Br)n1CC(=O)c1cccc(F)c1
InChIInChI=1S/C12H9BrFN3O3/c1-7-15-12(17(19)20)11(13)16(7)6-10(18)8-3-2-4-9(14)5-8/h2-5H,6H2,1H3
InChIKeyCPXWLVQYOGFUGE-UHFFFAOYSA-N
XLogP2.88
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.12
LogP ≤ 52.88
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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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-fluorophenyl)ethanone?
The IUPAC name of 2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-fluorophenyl)ethanone (CID 42630511) is 2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-fluorophenyl)ethanone.
What is the SMILES notation for 2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-fluorophenyl)ethanone?
The canonical SMILES for 2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-fluorophenyl)ethanone is Cc1nc([N+](=O)[O-])c(Br)n1CC(=O)c1cccc(F)c1.
What is the InChIKey of 2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-fluorophenyl)ethanone?
The InChIKey is CPXWLVQYOGFUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O3/c1-7-15-12(17(19)20)11(13)16(7)6-10(18)8-3-2-4-9(14)5-8/h2-5H,6H2,1H3.
What are the key properties of 2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-fluorophenyl)ethanone?
2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-fluorophenyl)ethanone has a molecular weight of 342.12 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-fluorophenyl)ethanone is sourced from PubChem (CID 42630511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).