2-bromo-4-methyl-5-nitro-1H-imidazole

C4H4BrN3O2 — CID 135789694

IUPAC2-bromo-4-methyl-5-nitro-1H-imidazole
SMILESCc1nc(Br)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C4H4BrN3O2/c1-2-3(8(9)10)7-4(5)6-2/h1H3,(H,6,7)
InChIKeyGOKBPGXXQSCLLS-UHFFFAOYSA-N
MW206.00 g/mol
LogP1.39
Rot. Bonds1

About 2-bromo-4-methyl-5-nitro-1H-imidazole

2-bromo-4-methyl-5-nitro-1H-imidazole (PubChem CID 135789694) has the molecular formula C4H4BrN3O2 and a molecular weight of 206.00 g/mol. Its IUPAC name is 2-bromo-4-methyl-5-nitro-1H-imidazole.

Molecular Properties

Compound Name2-bromo-4-methyl-5-nitro-1H-imidazole
PubChem CID135789694
Molecular FormulaC4H4BrN3O2
Molecular Weight206.00 g/mol
Exact Mass204.95
IUPAC Name2-bromo-4-methyl-5-nitro-1H-imidazole
SMILESCc1nc(Br)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C4H4BrN3O2/c1-2-3(8(9)10)7-4(5)6-2/h1H3,(H,6,7)
InChIKeyGOKBPGXXQSCLLS-UHFFFAOYSA-N
XLogP1.39
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.00
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromo-4-methyl-5-nitro-1H-imidazole?
The IUPAC name of 2-bromo-4-methyl-5-nitro-1H-imidazole (CID 135789694) is 2-bromo-4-methyl-5-nitro-1H-imidazole.
What is the SMILES notation for 2-bromo-4-methyl-5-nitro-1H-imidazole?
The canonical SMILES for 2-bromo-4-methyl-5-nitro-1H-imidazole is Cc1nc(Br)[nH]c1[N+](=O)[O-].
What is the InChIKey of 2-bromo-4-methyl-5-nitro-1H-imidazole?
The InChIKey is GOKBPGXXQSCLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrN3O2/c1-2-3(8(9)10)7-4(5)6-2/h1H3,(H,6,7).
What are the key properties of 2-bromo-4-methyl-5-nitro-1H-imidazole?
2-bromo-4-methyl-5-nitro-1H-imidazole has a molecular weight of 206.00 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-5-nitro-1H-imidazole is sourced from PubChem (CID 135789694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).