4-nitro-1-(3-nitrophenyl)imidazole

C9H6N4O4 — CID 53231648

IUPAC4-nitro-1-(3-nitrophenyl)imidazole
SMILESO=[N+]([O-])c1cccc(-n2cnc([N+](=O)[O-])c2)c1
InChIInChI=1S/C9H6N4O4/c14-12(15)8-3-1-2-7(4-8)11-5-9(10-6-11)13(16)17/h1-6H
InChIKeyFIIJMJCOJCUZIP-UHFFFAOYSA-N
MW234.17 g/mol
LogP1.69
Rot. Bonds3

About 4-nitro-1-(3-nitrophenyl)imidazole

4-nitro-1-(3-nitrophenyl)imidazole (PubChem CID 53231648) has the molecular formula C9H6N4O4 and a molecular weight of 234.17 g/mol. Its IUPAC name is 4-nitro-1-(3-nitrophenyl)imidazole.

Molecular Properties

Compound Name4-nitro-1-(3-nitrophenyl)imidazole
PubChem CID53231648
Molecular FormulaC9H6N4O4
Molecular Weight234.17 g/mol
Exact Mass234.04
IUPAC Name4-nitro-1-(3-nitrophenyl)imidazole
SMILESO=[N+]([O-])c1cccc(-n2cnc([N+](=O)[O-])c2)c1
InChIInChI=1S/C9H6N4O4/c14-12(15)8-3-1-2-7(4-8)11-5-9(10-6-11)13(16)17/h1-6H
InChIKeyFIIJMJCOJCUZIP-UHFFFAOYSA-N
XLogP1.69
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 51.69
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 4-nitro-1-(3-nitrophenyl)imidazole?
The IUPAC name of 4-nitro-1-(3-nitrophenyl)imidazole (CID 53231648) is 4-nitro-1-(3-nitrophenyl)imidazole.
What is the SMILES notation for 4-nitro-1-(3-nitrophenyl)imidazole?
The canonical SMILES for 4-nitro-1-(3-nitrophenyl)imidazole is O=[N+]([O-])c1cccc(-n2cnc([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-nitro-1-(3-nitrophenyl)imidazole?
The InChIKey is FIIJMJCOJCUZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O4/c14-12(15)8-3-1-2-7(4-8)11-5-9(10-6-11)13(16)17/h1-6H.
What are the key properties of 4-nitro-1-(3-nitrophenyl)imidazole?
4-nitro-1-(3-nitrophenyl)imidazole has a molecular weight of 234.17 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(3-nitrophenyl)imidazole is sourced from PubChem (CID 53231648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).