1-methyl-1H-imidazol-1-ium nitrate

C4H7N3O3 — CID 67119932

IUPAC1-methyl-1H-imidazol-1-ium nitrate
SMILESC[NH+]1C=CN=C1.O=[N+]([O-])[O-]
InChIInChI=1S/C4H6N2.NO3/c1-6-3-2-5-4-6;2-1(3)4/h2-4H,1H3;/q;-1/p+1
InChIKeyXALWTPNRISPPIZ-UHFFFAOYSA-O
MW145.12 g/mol
LogP-1.22
Rot. Bonds

About 1-methyl-1H-imidazol-1-ium nitrate

1-methyl-1H-imidazol-1-ium nitrate (PubChem CID 67119932) has the molecular formula C4H7N3O3 and a molecular weight of 145.12 g/mol. Its IUPAC name is 1-methyl-1H-imidazol-1-ium nitrate.

Molecular Properties

Compound Name1-methyl-1H-imidazol-1-ium nitrate
PubChem CID67119932
Molecular FormulaC4H7N3O3
Molecular Weight145.12 g/mol
Exact Mass145.05
IUPAC Name1-methyl-1H-imidazol-1-ium nitrate
SMILESC[NH+]1C=CN=C1.O=[N+]([O-])[O-]
InChIInChI=1S/C4H6N2.NO3/c1-6-3-2-5-4-6;2-1(3)4/h2-4H,1H3;/q;-1/p+1
InChIKeyXALWTPNRISPPIZ-UHFFFAOYSA-O
XLogP-1.22
TPSA83.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.12
LogP ≤ 5-1.22
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
1-methyl-1H-imidazol-1-ium
CID 59438645
1H-imidazol-1-ium nitrate
CID 66646199
1-ethenyl-1H-imidazol-1-ium nitrate
CID 67119933
1-methyl-1H-imidazol-1-ium perchlorate
CID 87748203
2-methyl-1H-imidazol-1-ium nitrate
CID 89407126
1,1-Dimethylimidazol-1-ium nitrate
CID 118062460

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1H-imidazol-1-ium nitrate?
The IUPAC name of 1-methyl-1H-imidazol-1-ium nitrate (CID 67119932) is 1-methyl-1H-imidazol-1-ium nitrate.
What is the SMILES notation for 1-methyl-1H-imidazol-1-ium nitrate?
The canonical SMILES for 1-methyl-1H-imidazol-1-ium nitrate is C[NH+]1C=CN=C1.O=[N+]([O-])[O-].
What is the InChIKey of 1-methyl-1H-imidazol-1-ium nitrate?
The InChIKey is XALWTPNRISPPIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H6N2.NO3/c1-6-3-2-5-4-6;2-1(3)4/h2-4H,1H3;/q;-1/p+1.
What are the key properties of 1-methyl-1H-imidazol-1-ium nitrate?
1-methyl-1H-imidazol-1-ium nitrate has a molecular weight of 145.12 g/mol, XLogP of -1.22, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1H-imidazol-1-ium nitrate is sourced from PubChem (CID 67119932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).