1-bromo-4-nitroimidazole

C3H2BrN3O2 — CID 68722485

IUPAC1-bromo-4-nitroimidazole
SMILESO=[N+]([O-])c1cn(Br)cn1
InChIInChI=1S/C3H2BrN3O2/c4-6-1-3(5-2-6)7(8)9/h1-2H
InChIKeyGZQZNCNBSVBGIZ-UHFFFAOYSA-N
MW191.97 g/mol
LogP0.95
Rot. Bonds1

About 1-bromo-4-nitroimidazole

1-bromo-4-nitroimidazole (PubChem CID 68722485) has the molecular formula C3H2BrN3O2 and a molecular weight of 191.97 g/mol. Its IUPAC name is 1-bromo-4-nitroimidazole.

Molecular Properties

Compound Name1-bromo-4-nitroimidazole
PubChem CID68722485
Molecular FormulaC3H2BrN3O2
Molecular Weight191.97 g/mol
Exact Mass190.93
IUPAC Name1-bromo-4-nitroimidazole
SMILESO=[N+]([O-])c1cn(Br)cn1
InChIInChI=1S/C3H2BrN3O2/c4-6-1-3(5-2-6)7(8)9/h1-2H
InChIKeyGZQZNCNBSVBGIZ-UHFFFAOYSA-N
XLogP0.95
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.97
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-bromo-4-nitroimidazole?
The IUPAC name of 1-bromo-4-nitroimidazole (CID 68722485) is 1-bromo-4-nitroimidazole.
What is the SMILES notation for 1-bromo-4-nitroimidazole?
The canonical SMILES for 1-bromo-4-nitroimidazole is O=[N+]([O-])c1cn(Br)cn1.
What is the InChIKey of 1-bromo-4-nitroimidazole?
The InChIKey is GZQZNCNBSVBGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BrN3O2/c4-6-1-3(5-2-6)7(8)9/h1-2H.
What are the key properties of 1-bromo-4-nitroimidazole?
1-bromo-4-nitroimidazole has a molecular weight of 191.97 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-nitroimidazole is sourced from PubChem (CID 68722485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).