1,3-dimethylimidazol-1-ium nitrate

C5H9N3O3 — CID 86109826

IUPAC1,3-dimethylimidazol-1-ium nitrate
SMILESCn1cc[n+](C)c1.O=[N+]([O-])[O-]
InChIInChI=1S/C5H9N2.NO3/c1-6-3-4-7(2)5-6;2-1(3)4/h3-5H,1-2H3;/q+1;-1
InChIKeyNNZONDWZDSZNGB-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.39
Rot. Bonds

About 1,3-dimethylimidazol-1-ium nitrate

1,3-dimethylimidazol-1-ium nitrate (PubChem CID 86109826) has the molecular formula C5H9N3O3 and a molecular weight of 159.14 g/mol. Its IUPAC name is 1,3-dimethylimidazol-1-ium nitrate.

Molecular Properties

Compound Name1,3-dimethylimidazol-1-ium nitrate
PubChem CID86109826
Molecular FormulaC5H9N3O3
Molecular Weight159.14 g/mol
Exact Mass159.06
IUPAC Name1,3-dimethylimidazol-1-ium nitrate
SMILESCn1cc[n+](C)c1.O=[N+]([O-])[O-]
InChIInChI=1S/C5H9N2.NO3/c1-6-3-4-7(2)5-6;2-1(3)4/h3-5H,1-2H3;/q+1;-1
InChIKeyNNZONDWZDSZNGB-UHFFFAOYSA-N
XLogP-0.39
TPSA75.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylimidazol-1-ium nitrate?
The IUPAC name of 1,3-dimethylimidazol-1-ium nitrate (CID 86109826) is 1,3-dimethylimidazol-1-ium nitrate.
What is the SMILES notation for 1,3-dimethylimidazol-1-ium nitrate?
The canonical SMILES for 1,3-dimethylimidazol-1-ium nitrate is Cn1cc[n+](C)c1.O=[N+]([O-])[O-].
What is the InChIKey of 1,3-dimethylimidazol-1-ium nitrate?
The InChIKey is NNZONDWZDSZNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N2.NO3/c1-6-3-4-7(2)5-6;2-1(3)4/h3-5H,1-2H3;/q+1;-1.
What are the key properties of 1,3-dimethylimidazol-1-ium nitrate?
1,3-dimethylimidazol-1-ium nitrate has a molecular weight of 159.14 g/mol, XLogP of -0.39, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylimidazol-1-ium nitrate is sourced from PubChem (CID 86109826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).