1-methyl-4-nitro-5-(nitromethyl)imidazole

C5H6N4O4 — CID 171384883

IUPAC1-methyl-4-nitro-5-(nitromethyl)imidazole
SMILESCn1cnc([N+](=O)[O-])c1C[N+](=O)[O-]
InChIInChI=1S/C5H6N4O4/c1-7-3-6-5(9(12)13)4(7)2-8(10)11/h3H,2H2,1H3
InChIKeyIZPAXQNPGRSZQD-UHFFFAOYSA-N
MW186.13 g/mol
LogP0.10
Rot. Bonds3

About 1-methyl-4-nitro-5-(nitromethyl)imidazole

1-methyl-4-nitro-5-(nitromethyl)imidazole (PubChem CID 171384883) has the molecular formula C5H6N4O4 and a molecular weight of 186.13 g/mol. Its IUPAC name is 1-methyl-4-nitro-5-(nitromethyl)imidazole.

Molecular Properties

Compound Name1-methyl-4-nitro-5-(nitromethyl)imidazole
PubChem CID171384883
Molecular FormulaC5H6N4O4
Molecular Weight186.13 g/mol
Exact Mass186.04
IUPAC Name1-methyl-4-nitro-5-(nitromethyl)imidazole
SMILESCn1cnc([N+](=O)[O-])c1C[N+](=O)[O-]
InChIInChI=1S/C5H6N4O4/c1-7-3-6-5(9(12)13)4(7)2-8(10)11/h3H,2H2,1H3
InChIKeyIZPAXQNPGRSZQD-UHFFFAOYSA-N
XLogP0.10
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-4-nitro-5-(nitromethyl)imidazole?
The IUPAC name of 1-methyl-4-nitro-5-(nitromethyl)imidazole (CID 171384883) is 1-methyl-4-nitro-5-(nitromethyl)imidazole.
What is the SMILES notation for 1-methyl-4-nitro-5-(nitromethyl)imidazole?
The canonical SMILES for 1-methyl-4-nitro-5-(nitromethyl)imidazole is Cn1cnc([N+](=O)[O-])c1C[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-nitro-5-(nitromethyl)imidazole?
The InChIKey is IZPAXQNPGRSZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O4/c1-7-3-6-5(9(12)13)4(7)2-8(10)11/h3H,2H2,1H3.
What are the key properties of 1-methyl-4-nitro-5-(nitromethyl)imidazole?
1-methyl-4-nitro-5-(nitromethyl)imidazole has a molecular weight of 186.13 g/mol, XLogP of 0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-5-(nitromethyl)imidazole is sourced from PubChem (CID 171384883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).