1H-imidazol-3-ium-5-ylmethanol nitrate

C4H7N3O4 — CID 89407165

IUPAC1H-imidazol-3-ium-5-ylmethanol nitrate
SMILESO=[N+]([O-])[O-].OCc1c[nH+]c[nH]1
InChIInChI=1S/C4H6N2O.NO3/c7-2-4-1-5-3-6-4;2-1(3)4/h1,3,7H,2H2,(H,5,6);/q;-1/p+1
InChIKeyWSNWMZQQBNCPKD-UHFFFAOYSA-O
MW161.12 g/mol
LogP-0.92
Rot. Bonds1

About 1H-imidazol-3-ium-5-ylmethanol nitrate

1H-imidazol-3-ium-5-ylmethanol nitrate (PubChem CID 89407165) has the molecular formula C4H7N3O4 and a molecular weight of 161.12 g/mol. Its IUPAC name is 1H-imidazol-3-ium-5-ylmethanol nitrate.

Molecular Properties

Compound Name1H-imidazol-3-ium-5-ylmethanol nitrate
PubChem CID89407165
Molecular FormulaC4H7N3O4
Molecular Weight161.12 g/mol
Exact Mass161.04
IUPAC Name1H-imidazol-3-ium-5-ylmethanol nitrate
SMILESO=[N+]([O-])[O-].OCc1c[nH+]c[nH]1
InChIInChI=1S/C4H6N2O.NO3/c7-2-4-1-5-3-6-4;2-1(3)4/h1,3,7H,2H2,(H,5,6);/q;-1/p+1
InChIKeyWSNWMZQQBNCPKD-UHFFFAOYSA-O
XLogP-0.92
TPSA116.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.12
LogP ≤ 5-0.92
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'}

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-3-ium-5-ylmethanol nitrate?
The IUPAC name of 1H-imidazol-3-ium-5-ylmethanol nitrate (CID 89407165) is 1H-imidazol-3-ium-5-ylmethanol nitrate.
What is the SMILES notation for 1H-imidazol-3-ium-5-ylmethanol nitrate?
The canonical SMILES for 1H-imidazol-3-ium-5-ylmethanol nitrate is O=[N+]([O-])[O-].OCc1c[nH+]c[nH]1.
What is the InChIKey of 1H-imidazol-3-ium-5-ylmethanol nitrate?
The InChIKey is WSNWMZQQBNCPKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H6N2O.NO3/c7-2-4-1-5-3-6-4;2-1(3)4/h1,3,7H,2H2,(H,5,6);/q;-1/p+1.
What are the key properties of 1H-imidazol-3-ium-5-ylmethanol nitrate?
1H-imidazol-3-ium-5-ylmethanol nitrate has a molecular weight of 161.12 g/mol, XLogP of -0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-3-ium-5-ylmethanol nitrate is sourced from PubChem (CID 89407165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).