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

C5H4N4O2 — CID 135404417

IUPAC2-methyl-5-nitro-1H-imidazole-4-carbonitrile
SMILESCc1nc(C#N)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C5H4N4O2/c1-3-7-4(2-6)5(8-3)9(10)11/h1H3,(H,7,8)
InChIKeyHVTVEGLOGRGXAH-UHFFFAOYSA-N
MW152.11 g/mol
LogP0.50
Rot. Bonds1

About 2-methyl-5-nitro-1H-imidazole-4-carbonitrile

2-methyl-5-nitro-1H-imidazole-4-carbonitrile (PubChem CID 135404417) has the molecular formula C5H4N4O2 and a molecular weight of 152.11 g/mol. Its IUPAC name is 2-methyl-5-nitro-1H-imidazole-4-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-nitro-1H-imidazole-4-carbonitrile
PubChem CID135404417
Molecular FormulaC5H4N4O2
Molecular Weight152.11 g/mol
Exact Mass152.03
IUPAC Name2-methyl-5-nitro-1H-imidazole-4-carbonitrile
SMILESCc1nc(C#N)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C5H4N4O2/c1-3-7-4(2-6)5(8-3)9(10)11/h1H3,(H,7,8)
InChIKeyHVTVEGLOGRGXAH-UHFFFAOYSA-N
XLogP0.50
TPSA95.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.11
LogP ≤ 50.50
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 2-methyl-5-nitro-1H-imidazole-4-carbonitrile?
The IUPAC name of 2-methyl-5-nitro-1H-imidazole-4-carbonitrile (CID 135404417) is 2-methyl-5-nitro-1H-imidazole-4-carbonitrile.
What is the SMILES notation for 2-methyl-5-nitro-1H-imidazole-4-carbonitrile?
The canonical SMILES for 2-methyl-5-nitro-1H-imidazole-4-carbonitrile is Cc1nc(C#N)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 2-methyl-5-nitro-1H-imidazole-4-carbonitrile?
The InChIKey is HVTVEGLOGRGXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O2/c1-3-7-4(2-6)5(8-3)9(10)11/h1H3,(H,7,8).
What are the key properties of 2-methyl-5-nitro-1H-imidazole-4-carbonitrile?
2-methyl-5-nitro-1H-imidazole-4-carbonitrile has a molecular weight of 152.11 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-1H-imidazole-4-carbonitrile is sourced from PubChem (CID 135404417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).