2-(2-methoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate

C7H13N3O4 — CID 140673874

IUPAC2-(2-methoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate
SMILESCOCCC1=NC=C[NH+]1C.O=[N+]([O-])[O-]
InChIInChI=1S/C7H12N2O.NO3/c1-9-5-4-8-7(9)3-6-10-2;2-1(3)4/h4-5H,3,6H2,1-2H3;/q;-1/p+1
InChIKeyWGHUUMCSIOANLM-UHFFFAOYSA-O
MW203.20 g/mol
LogP-0.82
Rot. Bonds3

About 2-(2-methoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate

2-(2-methoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate (PubChem CID 140673874) has the molecular formula C7H13N3O4 and a molecular weight of 203.20 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate.

Molecular Properties

Compound Name2-(2-methoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate
PubChem CID140673874
Molecular FormulaC7H13N3O4
Molecular Weight203.20 g/mol
Exact Mass203.09
IUPAC Name2-(2-methoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate
SMILESCOCCC1=NC=C[NH+]1C.O=[N+]([O-])[O-]
InChIInChI=1S/C7H12N2O.NO3/c1-9-5-4-8-7(9)3-6-10-2;2-1(3)4/h4-5H,3,6H2,1-2H3;/q;-1/p+1
InChIKeyWGHUUMCSIOANLM-UHFFFAOYSA-O
XLogP-0.82
TPSA92.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-1-methyl-1H-imidazol-1-ium nitrate
CID 118062902
1-methyl-2-propyl-1H-imidazol-1-ium nitrate
CID 140673852
2-(2-ethoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate
CID 140673860

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate?
The IUPAC name of 2-(2-methoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate (CID 140673874) is 2-(2-methoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate.
What is the SMILES notation for 2-(2-methoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate?
The canonical SMILES for 2-(2-methoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate is COCCC1=NC=C[NH+]1C.O=[N+]([O-])[O-].
What is the InChIKey of 2-(2-methoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate?
The InChIKey is WGHUUMCSIOANLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N2O.NO3/c1-9-5-4-8-7(9)3-6-10-2;2-1(3)4/h4-5H,3,6H2,1-2H3;/q;-1/p+1.
What are the key properties of 2-(2-methoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate?
2-(2-methoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate has a molecular weight of 203.20 g/mol, XLogP of -0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate is sourced from PubChem (CID 140673874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).