2,5-dinitro-1H-imidazole

C3H2N4O4 — CID 21275

IUPAC2,5-dinitro-1H-imidazole
SMILESO=[N+]([O-])c1cnc([N+](=O)[O-])[nH]1
InChIInChI=1S/C3H2N4O4/c8-6(9)2-1-4-3(5-2)7(10)11/h1H,(H,4,5)
InChIKeyFLDSOXFRYVOGFK-UHFFFAOYSA-N
MW158.07 g/mol
LogP0.23
Rot. Bonds2

About 2,5-dinitro-1H-imidazole

2,5-dinitro-1H-imidazole (PubChem CID 21275) has the molecular formula C3H2N4O4 and a molecular weight of 158.07 g/mol. Its IUPAC name is 2,5-dinitro-1H-imidazole.

Molecular Properties

Compound Name2,5-dinitro-1H-imidazole
PubChem CID21275
Molecular FormulaC3H2N4O4
Molecular Weight158.07 g/mol
Exact Mass158.01
IUPAC Name2,5-dinitro-1H-imidazole
SMILESO=[N+]([O-])c1cnc([N+](=O)[O-])[nH]1
InChIInChI=1S/C3H2N4O4/c8-6(9)2-1-4-3(5-2)7(10)11/h1H,(H,4,5)
InChIKeyFLDSOXFRYVOGFK-UHFFFAOYSA-N
XLogP0.23
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.07
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2,5-dinitro-1H-imidazole?
The IUPAC name of 2,5-dinitro-1H-imidazole (CID 21275) is 2,5-dinitro-1H-imidazole.
What is the SMILES notation for 2,5-dinitro-1H-imidazole?
The canonical SMILES for 2,5-dinitro-1H-imidazole is O=[N+]([O-])c1cnc([N+](=O)[O-])[nH]1.
What is the InChIKey of 2,5-dinitro-1H-imidazole?
The InChIKey is FLDSOXFRYVOGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N4O4/c8-6(9)2-1-4-3(5-2)7(10)11/h1H,(H,4,5).
What are the key properties of 2,5-dinitro-1H-imidazole?
2,5-dinitro-1H-imidazole has a molecular weight of 158.07 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dinitro-1H-imidazole is sourced from PubChem (CID 21275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).