4,5-diethyl-1H-imidazol-1-ium nitrate

C7H13N3O3 — CID 140673890

IUPAC4,5-diethyl-1H-imidazol-1-ium nitrate
SMILESCCC1=C(CC)[NH2+]C=N1.O=[N+]([O-])[O-]
InChIInChI=1S/C7H12N2.NO3/c1-3-6-7(4-2)9-5-8-6;2-1(3)4/h5H,3-4H2,1-2H3,(H,8,9);/q;-1/p+1
InChIKeyKMEOVXHFIMSCNF-UHFFFAOYSA-O
MW187.20 g/mol
LogP0.38
Rot. Bonds2

About 4,5-diethyl-1H-imidazol-1-ium nitrate

4,5-diethyl-1H-imidazol-1-ium nitrate (PubChem CID 140673890) has the molecular formula C7H13N3O3 and a molecular weight of 187.20 g/mol. Its IUPAC name is 4,5-diethyl-1H-imidazol-1-ium nitrate.

Molecular Properties

Compound Name4,5-diethyl-1H-imidazol-1-ium nitrate
PubChem CID140673890
Molecular FormulaC7H13N3O3
Molecular Weight187.20 g/mol
Exact Mass187.10
IUPAC Name4,5-diethyl-1H-imidazol-1-ium nitrate
SMILESCCC1=C(CC)[NH2+]C=N1.O=[N+]([O-])[O-]
InChIInChI=1S/C7H12N2.NO3/c1-3-6-7(4-2)9-5-8-6;2-1(3)4/h5H,3-4H2,1-2H3,(H,8,9);/q;-1/p+1
InChIKeyKMEOVXHFIMSCNF-UHFFFAOYSA-O
XLogP0.38
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 50.38
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

4,5-dimethyl-1H-imidazol-1-ium nitrate
CID 140673863

Frequently Asked Questions

What is the IUPAC name of 4,5-diethyl-1H-imidazol-1-ium nitrate?
The IUPAC name of 4,5-diethyl-1H-imidazol-1-ium nitrate (CID 140673890) is 4,5-diethyl-1H-imidazol-1-ium nitrate.
What is the SMILES notation for 4,5-diethyl-1H-imidazol-1-ium nitrate?
The canonical SMILES for 4,5-diethyl-1H-imidazol-1-ium nitrate is CCC1=C(CC)[NH2+]C=N1.O=[N+]([O-])[O-].
What is the InChIKey of 4,5-diethyl-1H-imidazol-1-ium nitrate?
The InChIKey is KMEOVXHFIMSCNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N2.NO3/c1-3-6-7(4-2)9-5-8-6;2-1(3)4/h5H,3-4H2,1-2H3,(H,8,9);/q;-1/p+1.
What are the key properties of 4,5-diethyl-1H-imidazol-1-ium nitrate?
4,5-diethyl-1H-imidazol-1-ium nitrate has a molecular weight of 187.20 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethyl-1H-imidazol-1-ium nitrate is sourced from PubChem (CID 140673890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).