3-nitro-1,2-dihydroimidazole

C3H5N3O2 — CID 134824419

IUPAC3-nitro-1,2-dihydroimidazole
SMILESO=[N+]([O-])N1C=CNC1
InChIInChI=1S/C3H5N3O2/c7-6(8)5-2-1-4-3-5/h1-2,4H,3H2
InChIKeyFHEJATWJLUCSNE-UHFFFAOYSA-N
MW115.09 g/mol
LogP-0.49
Rot. Bonds1

About 3-nitro-1,2-dihydroimidazole

3-nitro-1,2-dihydroimidazole (PubChem CID 134824419) has the molecular formula C3H5N3O2 and a molecular weight of 115.09 g/mol. Its IUPAC name is 3-nitro-1,2-dihydroimidazole.

Molecular Properties

Compound Name3-nitro-1,2-dihydroimidazole
PubChem CID134824419
Molecular FormulaC3H5N3O2
Molecular Weight115.09 g/mol
Exact Mass115.04
IUPAC Name3-nitro-1,2-dihydroimidazole
SMILESO=[N+]([O-])N1C=CNC1
InChIInChI=1S/C3H5N3O2/c7-6(8)5-2-1-4-3-5/h1-2,4H,3H2
InChIKeyFHEJATWJLUCSNE-UHFFFAOYSA-N
XLogP-0.49
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.09
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 3-nitro-1,2-dihydroimidazole?
The IUPAC name of 3-nitro-1,2-dihydroimidazole (CID 134824419) is 3-nitro-1,2-dihydroimidazole.
What is the SMILES notation for 3-nitro-1,2-dihydroimidazole?
The canonical SMILES for 3-nitro-1,2-dihydroimidazole is O=[N+]([O-])N1C=CNC1.
What is the InChIKey of 3-nitro-1,2-dihydroimidazole?
The InChIKey is FHEJATWJLUCSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O2/c7-6(8)5-2-1-4-3-5/h1-2,4H,3H2.
What are the key properties of 3-nitro-1,2-dihydroimidazole?
3-nitro-1,2-dihydroimidazole has a molecular weight of 115.09 g/mol, XLogP of -0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1,2-dihydroimidazole is sourced from PubChem (CID 134824419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).