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

C4H5N3O2 — CID 12760

IUPAC2-methyl-5-nitro-1H-imidazole
SMILESCc1ncc([N+](=O)[O-])[nH]1
InChIInChI=1S/C4H5N3O2/c1-3-5-2-4(6-3)7(8)9/h2H,1H3,(H,5,6)
InChIKeyFFYTTYVSDVWNMY-UHFFFAOYSA-N
MW127.10 g/mol
LogP0.63
Rot. Bonds1

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

2-methyl-5-nitro-1H-imidazole (PubChem CID 12760) has the molecular formula C4H5N3O2 and a molecular weight of 127.10 g/mol. Its IUPAC name is 2-methyl-5-nitro-1H-imidazole.

Molecular Properties

Compound Name2-methyl-5-nitro-1H-imidazole
PubChem CID12760
Molecular FormulaC4H5N3O2
Molecular Weight127.10 g/mol
Exact Mass127.04
IUPAC Name2-methyl-5-nitro-1H-imidazole
SMILESCc1ncc([N+](=O)[O-])[nH]1
InChIInChI=1S/C4H5N3O2/c1-3-5-2-4(6-3)7(8)9/h2H,1H3,(H,5,6)
InChIKeyFFYTTYVSDVWNMY-UHFFFAOYSA-N
XLogP0.63
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 50.63
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-methyl-5-nitro-1H-imidazole?
The IUPAC name of 2-methyl-5-nitro-1H-imidazole (CID 12760) is 2-methyl-5-nitro-1H-imidazole.
What is the SMILES notation for 2-methyl-5-nitro-1H-imidazole?
The canonical SMILES for 2-methyl-5-nitro-1H-imidazole is Cc1ncc([N+](=O)[O-])[nH]1.
What is the InChIKey of 2-methyl-5-nitro-1H-imidazole?
The InChIKey is FFYTTYVSDVWNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2/c1-3-5-2-4(6-3)7(8)9/h2H,1H3,(H,5,6).
What are the key properties of 2-methyl-5-nitro-1H-imidazole?
2-methyl-5-nitro-1H-imidazole has a molecular weight of 127.10 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-1H-imidazole is sourced from PubChem (CID 12760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).