1-methyl-5-nitroimidazole-2-carbonyl bromide

C5H4BrN3O3 — CID 54569789

IUPAC1-methyl-5-nitroimidazole-2-carbonyl bromide
SMILESCn1c([N+](=O)[O-])cnc1C(=O)Br
InChIInChI=1S/C5H4BrN3O3/c1-8-3(9(11)12)2-7-5(8)4(6)10/h2H,1H3
InChIKeyZWKTYLHETWULIP-UHFFFAOYSA-N
MW234.01 g/mol
LogP0.86
Rot. Bonds2

About 1-methyl-5-nitroimidazole-2-carbonyl bromide

1-methyl-5-nitroimidazole-2-carbonyl bromide (PubChem CID 54569789) has the molecular formula C5H4BrN3O3 and a molecular weight of 234.01 g/mol. Its IUPAC name is 1-methyl-5-nitroimidazole-2-carbonyl bromide.

Molecular Properties

Compound Name1-methyl-5-nitroimidazole-2-carbonyl bromide
PubChem CID54569789
Molecular FormulaC5H4BrN3O3
Molecular Weight234.01 g/mol
Exact Mass232.94
IUPAC Name1-methyl-5-nitroimidazole-2-carbonyl bromide
SMILESCn1c([N+](=O)[O-])cnc1C(=O)Br
InChIInChI=1S/C5H4BrN3O3/c1-8-3(9(11)12)2-7-5(8)4(6)10/h2H,1H3
InChIKeyZWKTYLHETWULIP-UHFFFAOYSA-N
XLogP0.86
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.01
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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-methyl-5-nitroimidazole-2-carbonyl bromide?
The IUPAC name of 1-methyl-5-nitroimidazole-2-carbonyl bromide (CID 54569789) is 1-methyl-5-nitroimidazole-2-carbonyl bromide.
What is the SMILES notation for 1-methyl-5-nitroimidazole-2-carbonyl bromide?
The canonical SMILES for 1-methyl-5-nitroimidazole-2-carbonyl bromide is Cn1c([N+](=O)[O-])cnc1C(=O)Br.
What is the InChIKey of 1-methyl-5-nitroimidazole-2-carbonyl bromide?
The InChIKey is ZWKTYLHETWULIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrN3O3/c1-8-3(9(11)12)2-7-5(8)4(6)10/h2H,1H3.
What are the key properties of 1-methyl-5-nitroimidazole-2-carbonyl bromide?
1-methyl-5-nitroimidazole-2-carbonyl bromide has a molecular weight of 234.01 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitroimidazole-2-carbonyl bromide is sourced from PubChem (CID 54569789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).