ethanol;5-nitro-1H-imidazole

C5H9N3O3 — CID 174944765

IUPACethanol;5-nitro-1H-imidazole
SMILESCCO.O=[N+]([O-])c1cnc[nH]1
InChIInChI=1S/C3H3N3O2.C2H6O/c7-6(8)3-1-4-2-5-3;1-2-3/h1-2H,(H,4,5);3H,2H2,1H3
InChIKeyNXARQWNMUJIKGF-UHFFFAOYSA-N
MW159.14 g/mol
LogP0.32
Rot. Bonds1

About ethanol;5-nitro-1H-imidazole

ethanol;5-nitro-1H-imidazole (PubChem CID 174944765) has the molecular formula C5H9N3O3 and a molecular weight of 159.14 g/mol. Its IUPAC name is ethanol;5-nitro-1H-imidazole.

Molecular Properties

Compound Nameethanol;5-nitro-1H-imidazole
PubChem CID174944765
Molecular FormulaC5H9N3O3
Molecular Weight159.14 g/mol
Exact Mass159.06
IUPAC Nameethanol;5-nitro-1H-imidazole
SMILESCCO.O=[N+]([O-])c1cnc[nH]1
InChIInChI=1S/C3H3N3O2.C2H6O/c7-6(8)3-1-4-2-5-3;1-2-3/h1-2H,(H,4,5);3H,2H2,1H3
InChIKeyNXARQWNMUJIKGF-UHFFFAOYSA-N
XLogP0.32
TPSA92.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 50.32
H-Bond Donors ≤ 52
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'}

Analyze ethanol;5-nitro-1H-imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethanol;5-nitro-1H-imidazole?
The IUPAC name of ethanol;5-nitro-1H-imidazole (CID 174944765) is ethanol;5-nitro-1H-imidazole.
What is the SMILES notation for ethanol;5-nitro-1H-imidazole?
The canonical SMILES for ethanol;5-nitro-1H-imidazole is CCO.O=[N+]([O-])c1cnc[nH]1.
What is the InChIKey of ethanol;5-nitro-1H-imidazole?
The InChIKey is NXARQWNMUJIKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3O2.C2H6O/c7-6(8)3-1-4-2-5-3;1-2-3/h1-2H,(H,4,5);3H,2H2,1H3.
What are the key properties of ethanol;5-nitro-1H-imidazole?
ethanol;5-nitro-1H-imidazole has a molecular weight of 159.14 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;5-nitro-1H-imidazole is sourced from PubChem (CID 174944765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).