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

C6H11N3O3 — CID 118062902

IUPAC2-ethyl-1-methyl-1H-imidazol-1-ium nitrate
SMILESCCC1=NC=C[NH+]1C.O=[N+]([O-])[O-]
InChIInChI=1S/C6H10N2.NO3/c1-3-6-7-4-5-8(6)2;2-1(3)4/h4-5H,3H2,1-2H3;/q;-1/p+1
InChIKeyFQSZEYHSTHBOJA-UHFFFAOYSA-O
MW173.17 g/mol
LogP-0.44
Rot. Bonds1

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

2-ethyl-1-methyl-1H-imidazol-1-ium nitrate (PubChem CID 118062902) has the molecular formula C6H11N3O3 and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-ethyl-1-methyl-1H-imidazol-1-ium nitrate.

Molecular Properties

Compound Name2-ethyl-1-methyl-1H-imidazol-1-ium nitrate
PubChem CID118062902
Molecular FormulaC6H11N3O3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Name2-ethyl-1-methyl-1H-imidazol-1-ium nitrate
SMILESCCC1=NC=C[NH+]1C.O=[N+]([O-])[O-]
InChIInChI=1S/C6H10N2.NO3/c1-3-6-7-4-5-8(6)2;2-1(3)4/h4-5H,3H2,1-2H3;/q;-1/p+1
InChIKeyFQSZEYHSTHBOJA-UHFFFAOYSA-O
XLogP-0.44
TPSA83.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.44
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-methyl-5-nitro-2-propan-2-yl-1H-imidazol-1-ium chloride
CID 57350223
2-ethyl-1-methyl-1H-imidazol-1-ium bromide
CID 66639976
2-ethyl-1-methyl-1H-imidazol-1-ium chloride
CID 66778723
2-methyl-1H-imidazol-1-ium nitrate
CID 89407126
2-butyl-1-methyl-1H-imidazol-1-ium nitrate
CID 117833753
2-hexyl-1-methyl-1H-imidazol-1-ium nitrate
CID 118062628
2-ethyl-1-propyl-1H-imidazol-1-ium nitrate
CID 140673851
1-methyl-2-propyl-1H-imidazol-1-ium nitrate
CID 140673852
2-butyl-1-ethyl-1H-imidazol-1-ium nitrate
CID 140673857
2-methyl-1-propyl-1H-imidazol-1-ium nitrate
CID 140673858
2-(2-methoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate
CID 140673874
1-methyl-2-pentyl-1H-imidazol-1-ium nitrate
CID 140673891

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methyl-1H-imidazol-1-ium nitrate?
The IUPAC name of 2-ethyl-1-methyl-1H-imidazol-1-ium nitrate (CID 118062902) is 2-ethyl-1-methyl-1H-imidazol-1-ium nitrate.
What is the SMILES notation for 2-ethyl-1-methyl-1H-imidazol-1-ium nitrate?
The canonical SMILES for 2-ethyl-1-methyl-1H-imidazol-1-ium nitrate is CCC1=NC=C[NH+]1C.O=[N+]([O-])[O-].
What is the InChIKey of 2-ethyl-1-methyl-1H-imidazol-1-ium nitrate?
The InChIKey is FQSZEYHSTHBOJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H10N2.NO3/c1-3-6-7-4-5-8(6)2;2-1(3)4/h4-5H,3H2,1-2H3;/q;-1/p+1.
What are the key properties of 2-ethyl-1-methyl-1H-imidazol-1-ium nitrate?
2-ethyl-1-methyl-1H-imidazol-1-ium nitrate has a molecular weight of 173.17 g/mol, XLogP of -0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methyl-1H-imidazol-1-ium nitrate is sourced from PubChem (CID 118062902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).