1,1-diethylimidazol-1-ium nitrate

C7H13N3O3 — CID 118061968

IUPAC1,1-diethylimidazol-1-ium nitrate
SMILESCC[N+]1(CC)C=CN=C1.O=[N+]([O-])[O-]
InChIInChI=1S/C7H13N2.NO3/c1-3-9(4-2)6-5-8-7-9;2-1(3)4/h5-7H,3-4H2,1-2H3;/q+1;-1
InChIKeyLSBISEYVULZVFJ-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.12
Rot. Bonds2

About 1,1-diethylimidazol-1-ium nitrate

1,1-diethylimidazol-1-ium nitrate (PubChem CID 118061968) has the molecular formula C7H13N3O3 and a molecular weight of 187.20 g/mol. Its IUPAC name is 1,1-diethylimidazol-1-ium nitrate.

Molecular Properties

Compound Name1,1-diethylimidazol-1-ium nitrate
PubChem CID118061968
Molecular FormulaC7H13N3O3
Molecular Weight187.20 g/mol
Exact Mass187.10
IUPAC Name1,1-diethylimidazol-1-ium nitrate
SMILESCC[N+]1(CC)C=CN=C1.O=[N+]([O-])[O-]
InChIInChI=1S/C7H13N2.NO3/c1-3-9(4-2)6-5-8-7-9;2-1(3)4/h5-7H,3-4H2,1-2H3;/q+1;-1
InChIKeyLSBISEYVULZVFJ-UHFFFAOYSA-N
XLogP1.12
TPSA78.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.12
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethylimidazol-1-ium nitrate?
The IUPAC name of 1,1-diethylimidazol-1-ium nitrate (CID 118061968) is 1,1-diethylimidazol-1-ium nitrate.
What is the SMILES notation for 1,1-diethylimidazol-1-ium nitrate?
The canonical SMILES for 1,1-diethylimidazol-1-ium nitrate is CC[N+]1(CC)C=CN=C1.O=[N+]([O-])[O-].
What is the InChIKey of 1,1-diethylimidazol-1-ium nitrate?
The InChIKey is LSBISEYVULZVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2.NO3/c1-3-9(4-2)6-5-8-7-9;2-1(3)4/h5-7H,3-4H2,1-2H3;/q+1;-1.
What are the key properties of 1,1-diethylimidazol-1-ium nitrate?
1,1-diethylimidazol-1-ium nitrate has a molecular weight of 187.20 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethylimidazol-1-ium nitrate is sourced from PubChem (CID 118061968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).