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

C8H15N3O4 — CID 140673860

IUPAC2-(2-ethoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate
SMILESCCOCCC1=NC=C[NH+]1C.O=[N+]([O-])[O-]
InChIInChI=1S/C8H14N2O.NO3/c1-3-11-7-4-8-9-5-6-10(8)2;2-1(3)4/h5-6H,3-4,7H2,1-2H3;/q;-1/p+1
InChIKeyWYQDFWQDSLPHBE-UHFFFAOYSA-O
MW217.22 g/mol
LogP-0.43
Rot. Bonds4

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

2-(2-ethoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate (PubChem CID 140673860) has the molecular formula C8H15N3O4 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-(2-ethoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate.

Molecular Properties

Compound Name2-(2-ethoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate
PubChem CID140673860
Molecular FormulaC8H15N3O4
Molecular Weight217.22 g/mol
Exact Mass217.11
IUPAC Name2-(2-ethoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate
SMILESCCOCCC1=NC=C[NH+]1C.O=[N+]([O-])[O-]
InChIInChI=1S/C8H14N2O.NO3/c1-3-11-7-4-8-9-5-6-10(8)2;2-1(3)4/h5-6H,3-4,7H2,1-2H3;/q;-1/p+1
InChIKeyWYQDFWQDSLPHBE-UHFFFAOYSA-O
XLogP-0.43
TPSA92.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate
CID 140673874

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate?
The IUPAC name of 2-(2-ethoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate (CID 140673860) is 2-(2-ethoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate.
What is the SMILES notation for 2-(2-ethoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate?
The canonical SMILES for 2-(2-ethoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate is CCOCCC1=NC=C[NH+]1C.O=[N+]([O-])[O-].
What is the InChIKey of 2-(2-ethoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate?
The InChIKey is WYQDFWQDSLPHBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N2O.NO3/c1-3-11-7-4-8-9-5-6-10(8)2;2-1(3)4/h5-6H,3-4,7H2,1-2H3;/q;-1/p+1.
What are the key properties of 2-(2-ethoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate?
2-(2-ethoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate has a molecular weight of 217.22 g/mol, XLogP of -0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethyl)-1-methyl-1H-imidazol-1-ium nitrate is sourced from PubChem (CID 140673860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).