2-nitro-1H-imidazole-4,5-dicarbonitrile

C5HN5O2 — CID 71623821

IUPAC2-nitro-1H-imidazole-4,5-dicarbonitrile
SMILESN#Cc1nc([N+](=O)[O-])[nH]c1C#N
InChIInChI=1S/C5HN5O2/c6-1-3-4(2-7)9-5(8-3)10(11)12/h(H,8,9)
InChIKeyRHEFLWRCYOAOTQ-UHFFFAOYSA-N
MW163.10 g/mol
LogP0.06
Rot. Bonds1

About 2-nitro-1H-imidazole-4,5-dicarbonitrile

2-nitro-1H-imidazole-4,5-dicarbonitrile (PubChem CID 71623821) has the molecular formula C5HN5O2 and a molecular weight of 163.10 g/mol. Its IUPAC name is 2-nitro-1H-imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-nitro-1H-imidazole-4,5-dicarbonitrile
PubChem CID71623821
Molecular FormulaC5HN5O2
Molecular Weight163.10 g/mol
Exact Mass163.01
IUPAC Name2-nitro-1H-imidazole-4,5-dicarbonitrile
SMILESN#Cc1nc([N+](=O)[O-])[nH]c1C#N
InChIInChI=1S/C5HN5O2/c6-1-3-4(2-7)9-5(8-3)10(11)12/h(H,8,9)
InChIKeyRHEFLWRCYOAOTQ-UHFFFAOYSA-N
XLogP0.06
TPSA119.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.10
LogP ≤ 50.06
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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Related Compounds

2-methyl-1H-imidazole-4,5-dicarbonitrile
CID 3847698
2-[(E)-(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-1H-imidazole-4,5-dicarbonitrile
CID 135840335
4,5-dicyano-1H-imidazole-2-carboxylic acid
CID 68756293
2-(difluoromethyl)-1H-imidazole-4,5-dicarbonitrile
CID 67256645
1-(4,5-dicyano-1H-imidazol-2-yl)-3-methylurea
CID 71385666
azanium;tin(4+);2,4,5-trinitro-1H-imidazole
CID 175801703
6-(2-ethylimidazol-1-yl)-3-nitropyridine-2-carbonitrile
CID 103473397
6-chloro-4-(ethylamino)-3-nitropyridine-2-carbonitrile
CID 86613869
2-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-1H-imidazole-4,5-dicarboxylic acid
CID 152754128
[(E)-[amino-[(2,3-dicyano-1H-indeno[2,3-b]pyrazin-9-yl)diazenyl]methylidene]amino]-hydroxy-oxoazanium
CID 135666314
2-phenyldiazenyl-1H-imidazole-4,5-dicarbonitrile
CID 136623282
3-nitro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pyridine-2-carbonitrile
CID 106382248

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1H-imidazole-4,5-dicarbonitrile?
The IUPAC name of 2-nitro-1H-imidazole-4,5-dicarbonitrile (CID 71623821) is 2-nitro-1H-imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 2-nitro-1H-imidazole-4,5-dicarbonitrile?
The canonical SMILES for 2-nitro-1H-imidazole-4,5-dicarbonitrile is N#Cc1nc([N+](=O)[O-])[nH]c1C#N.
What is the InChIKey of 2-nitro-1H-imidazole-4,5-dicarbonitrile?
The InChIKey is RHEFLWRCYOAOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HN5O2/c6-1-3-4(2-7)9-5(8-3)10(11)12/h(H,8,9).
What are the key properties of 2-nitro-1H-imidazole-4,5-dicarbonitrile?
2-nitro-1H-imidazole-4,5-dicarbonitrile has a molecular weight of 163.10 g/mol, XLogP of 0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1H-imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 71623821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).