1-ethyl-3-methyl-2-nitroimidazol-3-ium

C6H10N3O2+ — CID 26793692

IUPAC1-ethyl-3-methyl-2-nitroimidazol-3-ium
SMILESCCn1cc[n+](C)c1[N+](=O)[O-]
InChIInChI=1S/C6H10N3O2/c1-3-8-5-4-7(2)6(8)9(10)11/h4-5H,3H2,1-2H3/q+1
InChIKeyGKYBQWAKAVGCAH-UHFFFAOYSA-N
MW156.16 g/mol
LogP0.24
Rot. Bonds2

About 1-ethyl-3-methyl-2-nitroimidazol-3-ium

1-ethyl-3-methyl-2-nitroimidazol-3-ium (PubChem CID 26793692) has the molecular formula C6H10N3O2+ and a molecular weight of 156.16 g/mol. Its IUPAC name is 1-ethyl-3-methyl-2-nitroimidazol-3-ium.

Molecular Properties

Compound Name1-ethyl-3-methyl-2-nitroimidazol-3-ium
PubChem CID26793692
Molecular FormulaC6H10N3O2+
Molecular Weight156.16 g/mol
Exact Mass156.08
IUPAC Name1-ethyl-3-methyl-2-nitroimidazol-3-ium
SMILESCCn1cc[n+](C)c1[N+](=O)[O-]
InChIInChI=1S/C6H10N3O2/c1-3-8-5-4-7(2)6(8)9(10)11/h4-5H,3H2,1-2H3/q+1
InChIKeyGKYBQWAKAVGCAH-UHFFFAOYSA-N
XLogP0.24
TPSA51.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-2-nitroimidazol-3-ium?
The IUPAC name of 1-ethyl-3-methyl-2-nitroimidazol-3-ium (CID 26793692) is 1-ethyl-3-methyl-2-nitroimidazol-3-ium.
What is the SMILES notation for 1-ethyl-3-methyl-2-nitroimidazol-3-ium?
The canonical SMILES for 1-ethyl-3-methyl-2-nitroimidazol-3-ium is CCn1cc[n+](C)c1[N+](=O)[O-].
What is the InChIKey of 1-ethyl-3-methyl-2-nitroimidazol-3-ium?
The InChIKey is GKYBQWAKAVGCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N3O2/c1-3-8-5-4-7(2)6(8)9(10)11/h4-5H,3H2,1-2H3/q+1.
What are the key properties of 1-ethyl-3-methyl-2-nitroimidazol-3-ium?
1-ethyl-3-methyl-2-nitroimidazol-3-ium has a molecular weight of 156.16 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-2-nitroimidazol-3-ium is sourced from PubChem (CID 26793692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).