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

C4H7N3O3 — CID 89407126

IUPAC2-methyl-1H-imidazol-1-ium nitrate
SMILESCC1=NC=C[NH2+]1.O=[N+]([O-])[O-]
InChIInChI=1S/C4H6N2.NO3/c1-4-5-2-3-6-4;2-1(3)4/h2-3H,1H3,(H,5,6);/q;-1/p+1
InChIKeyQNMKEGXLPSSPQT-UHFFFAOYSA-O
MW145.12 g/mol
LogP-0.79
Rot. Bonds

About 2-methyl-1H-imidazol-1-ium nitrate

2-methyl-1H-imidazol-1-ium nitrate (PubChem CID 89407126) has the molecular formula C4H7N3O3 and a molecular weight of 145.12 g/mol. Its IUPAC name is 2-methyl-1H-imidazol-1-ium nitrate.

Molecular Properties

Compound Name2-methyl-1H-imidazol-1-ium nitrate
PubChem CID89407126
Molecular FormulaC4H7N3O3
Molecular Weight145.12 g/mol
Exact Mass145.05
IUPAC Name2-methyl-1H-imidazol-1-ium nitrate
SMILESCC1=NC=C[NH2+]1.O=[N+]([O-])[O-]
InChIInChI=1S/C4H6N2.NO3/c1-4-5-2-3-6-4;2-1(3)4/h2-3H,1H3,(H,5,6);/q;-1/p+1
InChIKeyQNMKEGXLPSSPQT-UHFFFAOYSA-O
XLogP-0.79
TPSA95.17 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 ≤ 5-0.79
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

2-methyl-1H-imidazol-1-ium
CID 19047642
1-methyl-1H-imidazol-1-ium nitrate
CID 67119932
2-ethyl-1-methyl-1H-imidazol-1-ium nitrate
CID 118062902
1-methyl-2-propyl-1H-imidazol-1-ium nitrate
CID 140673852
2-methyl-1-propyl-1H-imidazol-1-ium nitrate
CID 140673858
2-methyl-1-oxido-1H-imidazol-1-ium
CID 140837271
cobalt;2-methyl-1H-imidazol-1-ium;nitrate
CID 175115451

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1H-imidazol-1-ium nitrate?
The IUPAC name of 2-methyl-1H-imidazol-1-ium nitrate (CID 89407126) is 2-methyl-1H-imidazol-1-ium nitrate.
What is the SMILES notation for 2-methyl-1H-imidazol-1-ium nitrate?
The canonical SMILES for 2-methyl-1H-imidazol-1-ium nitrate is CC1=NC=C[NH2+]1.O=[N+]([O-])[O-].
What is the InChIKey of 2-methyl-1H-imidazol-1-ium nitrate?
The InChIKey is QNMKEGXLPSSPQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H6N2.NO3/c1-4-5-2-3-6-4;2-1(3)4/h2-3H,1H3,(H,5,6);/q;-1/p+1.
What are the key properties of 2-methyl-1H-imidazol-1-ium nitrate?
2-methyl-1H-imidazol-1-ium nitrate has a molecular weight of 145.12 g/mol, XLogP of -0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1H-imidazol-1-ium nitrate is sourced from PubChem (CID 89407126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).