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

C12H9BrN4O5 — CID 15994573

IUPAC2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-nitrophenyl)ethanone
SMILESCc1nc([N+](=O)[O-])c(Br)n1CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H9BrN4O5/c1-7-14-12(17(21)22)11(13)15(7)6-10(18)8-3-2-4-9(5-8)16(19)20/h2-5H,6H2,1H3
InChIKeyHJSADCRJJJNTCE-UHFFFAOYSA-N
MW369.13 g/mol
LogP2.65
Rot. Bonds5

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

2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-nitrophenyl)ethanone (PubChem CID 15994573) has the molecular formula C12H9BrN4O5 and a molecular weight of 369.13 g/mol. Its IUPAC name is 2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-nitrophenyl)ethanone
PubChem CID15994573
Molecular FormulaC12H9BrN4O5
Molecular Weight369.13 g/mol
Exact Mass367.98
IUPAC Name2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-nitrophenyl)ethanone
SMILESCc1nc([N+](=O)[O-])c(Br)n1CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H9BrN4O5/c1-7-14-12(17(21)22)11(13)15(7)6-10(18)8-3-2-4-9(5-8)16(19)20/h2-5H,6H2,1H3
InChIKeyHJSADCRJJJNTCE-UHFFFAOYSA-N
XLogP2.65
TPSA121.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.13
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-nitrophenyl)ethanone?
The IUPAC name of 2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-nitrophenyl)ethanone (CID 15994573) is 2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-nitrophenyl)ethanone is Cc1nc([N+](=O)[O-])c(Br)n1CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-nitrophenyl)ethanone?
The InChIKey is HJSADCRJJJNTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O5/c1-7-14-12(17(21)22)11(13)15(7)6-10(18)8-3-2-4-9(5-8)16(19)20/h2-5H,6H2,1H3.
What are the key properties of 2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-nitrophenyl)ethanone?
2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-nitrophenyl)ethanone has a molecular weight of 369.13 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methyl-4-nitroimidazol-1-yl)-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 15994573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).