1H-imidazol-1-ium nitrate

C3H5N3O3 — CID 66646199

IUPAC1H-imidazol-1-ium nitrate
SMILESC1=C[NH2+]C=N1.O=[N+]([O-])[O-]
InChIInChI=1S/C3H4N2.NO3/c1-2-5-3-4-1;2-1(3)4/h1-3H,(H,4,5);/q;-1/p+1
InChIKeyXSROMLOMDFTVMJ-UHFFFAOYSA-O
MW131.09 g/mol
LogP-1.18
Rot. Bonds

About 1H-imidazol-1-ium nitrate

1H-imidazol-1-ium nitrate (PubChem CID 66646199) has the molecular formula C3H5N3O3 and a molecular weight of 131.09 g/mol. Its IUPAC name is 1H-imidazol-1-ium nitrate.

Molecular Properties

Compound Name1H-imidazol-1-ium nitrate
PubChem CID66646199
Molecular FormulaC3H5N3O3
Molecular Weight131.09 g/mol
Exact Mass131.03
IUPAC Name1H-imidazol-1-ium nitrate
SMILESC1=C[NH2+]C=N1.O=[N+]([O-])[O-]
InChIInChI=1S/C3H4N2.NO3/c1-2-5-3-4-1;2-1(3)4/h1-3H,(H,4,5);/q;-1/p+1
InChIKeyXSROMLOMDFTVMJ-UHFFFAOYSA-O
XLogP-1.18
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.09
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
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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Related Compounds

1-Ethylimidazolium nitrate
CID 67119975
1h-imidazole N-oxide
CID 18331453
1,3-dioxido-1H-imidazole-1,3-diium
CID 18331447
1-methyl-1H-imidazol-1-ium nitrate
CID 67119932
1-ethenyl-1H-imidazol-1-ium nitrate
CID 67119933

Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-1-ium nitrate?
The IUPAC name of 1H-imidazol-1-ium nitrate (CID 66646199) is 1H-imidazol-1-ium nitrate.
What is the SMILES notation for 1H-imidazol-1-ium nitrate?
The canonical SMILES for 1H-imidazol-1-ium nitrate is C1=C[NH2+]C=N1.O=[N+]([O-])[O-].
What is the InChIKey of 1H-imidazol-1-ium nitrate?
The InChIKey is XSROMLOMDFTVMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H4N2.NO3/c1-2-5-3-4-1;2-1(3)4/h1-3H,(H,4,5);/q;-1/p+1.
What are the key properties of 1H-imidazol-1-ium nitrate?
1H-imidazol-1-ium nitrate has a molecular weight of 131.09 g/mol, XLogP of -1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-1-ium nitrate is sourced from PubChem (CID 66646199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).