1-ethyl-1H-imidazol-1-ium nitrate

C5H9N3O3 — CID 67119975

IUPAC1-ethyl-1H-imidazol-1-ium nitrate
SMILESCC[NH+]1C=CN=C1.O=[N+]([O-])[O-]
InChIInChI=1S/C5H8N2.NO3/c1-2-7-4-3-6-5-7;2-1(3)4/h3-5H,2H2,1H3;/q;-1/p+1
InChIKeyAIFUYXJCGTXASF-UHFFFAOYSA-O
MW159.15 g/mol
LogP-0.83
Rot. Bonds1

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

1-ethyl-1H-imidazol-1-ium nitrate (PubChem CID 67119975) has the molecular formula C5H9N3O3 and a molecular weight of 159.15 g/mol. Its IUPAC name is 1-ethyl-1H-imidazol-1-ium nitrate.

Molecular Properties

Compound Name1-ethyl-1H-imidazol-1-ium nitrate
PubChem CID67119975
Molecular FormulaC5H9N3O3
Molecular Weight159.15 g/mol
Exact Mass159.06
IUPAC Name1-ethyl-1H-imidazol-1-ium nitrate
SMILESCC[NH+]1C=CN=C1.O=[N+]([O-])[O-]
InChIInChI=1S/C5H8N2.NO3/c1-2-7-4-3-6-5-7;2-1(3)4/h3-5H,2H2,1H3;/q;-1/p+1
InChIKeyAIFUYXJCGTXASF-UHFFFAOYSA-O
XLogP-0.83
TPSA83.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.15
LogP ≤ 5-0.83
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-ethyl-1H-imidazol-1-ium
CID 23288726
1H-imidazol-1-ium nitrate
CID 66646199
1-methyl-1H-imidazol-1-ium nitrate
CID 67119932
1-ethenyl-1H-imidazol-1-ium nitrate
CID 67119933
1-ethyl-4-methyl-1H-imidazol-1-ium nitrate
CID 68599656
1,1-Diethylimidazol-1-ium nitrate
CID 118061968
1,1-Dimethylimidazol-1-ium nitrate
CID 118062460
2-methyl-1-propyl-1H-imidazol-1-ium nitrate
CID 140673858
1-ethyl-1H-imidazol-1-ium hydroxide
CID 160523196
1-pentyl-1H-imidazol-1-ium nitrate
CID 20112017

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1H-imidazol-1-ium nitrate?
The IUPAC name of 1-ethyl-1H-imidazol-1-ium nitrate (CID 67119975) is 1-ethyl-1H-imidazol-1-ium nitrate.
What is the SMILES notation for 1-ethyl-1H-imidazol-1-ium nitrate?
The canonical SMILES for 1-ethyl-1H-imidazol-1-ium nitrate is CC[NH+]1C=CN=C1.O=[N+]([O-])[O-].
What is the InChIKey of 1-ethyl-1H-imidazol-1-ium nitrate?
The InChIKey is AIFUYXJCGTXASF-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8N2.NO3/c1-2-7-4-3-6-5-7;2-1(3)4/h3-5H,2H2,1H3;/q;-1/p+1.
What are the key properties of 1-ethyl-1H-imidazol-1-ium nitrate?
1-ethyl-1H-imidazol-1-ium nitrate has a molecular weight of 159.15 g/mol, XLogP of -0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1H-imidazol-1-ium nitrate is sourced from PubChem (CID 67119975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).