5-nitro-1H-imidazole-4-carbonitrile

C4H2N4O2 — CID 135476662

IUPAC5-nitro-1H-imidazole-4-carbonitrile
SMILESN#Cc1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C4H2N4O2/c5-1-3-4(8(9)10)7-2-6-3/h2H,(H,6,7)
InChIKeyUNHKJVQFVZYKRW-UHFFFAOYSA-N
MW138.09 g/mol
LogP0.19
Rot. Bonds1

About 5-nitro-1H-imidazole-4-carbonitrile

5-nitro-1H-imidazole-4-carbonitrile (PubChem CID 135476662) has the molecular formula C4H2N4O2 and a molecular weight of 138.09 g/mol. Its IUPAC name is 5-nitro-1H-imidazole-4-carbonitrile.

Molecular Properties

Compound Name5-nitro-1H-imidazole-4-carbonitrile
PubChem CID135476662
Molecular FormulaC4H2N4O2
Molecular Weight138.09 g/mol
Exact Mass138.02
IUPAC Name5-nitro-1H-imidazole-4-carbonitrile
SMILESN#Cc1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C4H2N4O2/c5-1-3-4(8(9)10)7-2-6-3/h2H,(H,6,7)
InChIKeyUNHKJVQFVZYKRW-UHFFFAOYSA-N
XLogP0.19
TPSA95.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.09
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-nitro-1H-imidazole-4-carbonitrile?
The IUPAC name of 5-nitro-1H-imidazole-4-carbonitrile (CID 135476662) is 5-nitro-1H-imidazole-4-carbonitrile.
What is the SMILES notation for 5-nitro-1H-imidazole-4-carbonitrile?
The canonical SMILES for 5-nitro-1H-imidazole-4-carbonitrile is N#Cc1nc[nH]c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-1H-imidazole-4-carbonitrile?
The InChIKey is UNHKJVQFVZYKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N4O2/c5-1-3-4(8(9)10)7-2-6-3/h2H,(H,6,7).
What are the key properties of 5-nitro-1H-imidazole-4-carbonitrile?
5-nitro-1H-imidazole-4-carbonitrile has a molecular weight of 138.09 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1H-imidazole-4-carbonitrile is sourced from PubChem (CID 135476662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).