2-nitro-1H-imidazole

C3H3N3O2 — CID 10701

IUPAC2-nitro-1H-imidazole
SMILESO=[N+]([O-])c1ncc[nH]1
InChIInChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5)
InChIKeyYZEUHQHUFTYLPH-UHFFFAOYSA-N
MW113.08 g/mol
LogP0.32
Rot. Bonds1

About 2-nitro-1H-imidazole

2-nitro-1H-imidazole (PubChem CID 10701) has the molecular formula C3H3N3O2 and a molecular weight of 113.08 g/mol. Its IUPAC name is 2-nitro-1H-imidazole.

Molecular Properties

Compound Name2-nitro-1H-imidazole
PubChem CID10701
Molecular FormulaC3H3N3O2
Molecular Weight113.08 g/mol
Exact Mass113.02
IUPAC Name2-nitro-1H-imidazole
SMILESO=[N+]([O-])c1ncc[nH]1
InChIInChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5)
InChIKeyYZEUHQHUFTYLPH-UHFFFAOYSA-N
XLogP0.32
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.08
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Imidazole
CID 795
2,4-Dinitroimidazole
CID 21275
4-Nitroimidazole
CID 18208
2-Methyl-5-nitroimidazole
CID 12760
2-Aminoimidazole
CID 82140
2-Bromo-1H-imidazole
CID 2773261
Imidazolium chloride
CID 10197644
4-iodo-1H-imidazole
CID 606522
4-Aminoimidazole
CID 484
2-chloro-1H-imidazole
CID 2773328
2-Chloro-4-nitro-1H-imidazole
CID 42409
Bis(2-amino-1H-imidazole) sulphate
CID 135136

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1H-imidazole?
The IUPAC name of 2-nitro-1H-imidazole (CID 10701) is 2-nitro-1H-imidazole.
What is the SMILES notation for 2-nitro-1H-imidazole?
The canonical SMILES for 2-nitro-1H-imidazole is O=[N+]([O-])c1ncc[nH]1.
What is the InChIKey of 2-nitro-1H-imidazole?
The InChIKey is YZEUHQHUFTYLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5).
What are the key properties of 2-nitro-1H-imidazole?
2-nitro-1H-imidazole has a molecular weight of 113.08 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1H-imidazole is sourced from PubChem (CID 10701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).