1-methyl-3-nitro-2H-imidazole

C4H7N3O2 — CID 174893327

IUPAC1-methyl-3-nitro-2H-imidazole
SMILESCN1C=CN([N+](=O)[O-])C1
InChIInChI=1S/C4H7N3O2/c1-5-2-3-6(4-5)7(8)9/h2-3H,4H2,1H3
InChIKeyQSHNDPPVYQAUSD-UHFFFAOYSA-N
MW129.12 g/mol
LogP-0.15
Rot. Bonds1

About 1-methyl-3-nitro-2H-imidazole

1-methyl-3-nitro-2H-imidazole (PubChem CID 174893327) has the molecular formula C4H7N3O2 and a molecular weight of 129.12 g/mol. Its IUPAC name is 1-methyl-3-nitro-2H-imidazole.

Molecular Properties

Compound Name1-methyl-3-nitro-2H-imidazole
PubChem CID174893327
Molecular FormulaC4H7N3O2
Molecular Weight129.12 g/mol
Exact Mass129.05
IUPAC Name1-methyl-3-nitro-2H-imidazole
SMILESCN1C=CN([N+](=O)[O-])C1
InChIInChI=1S/C4H7N3O2/c1-5-2-3-6(4-5)7(8)9/h2-3H,4H2,1H3
InChIKeyQSHNDPPVYQAUSD-UHFFFAOYSA-N
XLogP-0.15
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.12
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-3-nitro-2H-imidazole?
The IUPAC name of 1-methyl-3-nitro-2H-imidazole (CID 174893327) is 1-methyl-3-nitro-2H-imidazole.
What is the SMILES notation for 1-methyl-3-nitro-2H-imidazole?
The canonical SMILES for 1-methyl-3-nitro-2H-imidazole is CN1C=CN([N+](=O)[O-])C1.
What is the InChIKey of 1-methyl-3-nitro-2H-imidazole?
The InChIKey is QSHNDPPVYQAUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O2/c1-5-2-3-6(4-5)7(8)9/h2-3H,4H2,1H3.
What are the key properties of 1-methyl-3-nitro-2H-imidazole?
1-methyl-3-nitro-2H-imidazole has a molecular weight of 129.12 g/mol, XLogP of -0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-nitro-2H-imidazole is sourced from PubChem (CID 174893327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).