3-(2-ethylphenyl)-1-oxidopyridin-1-ium

C13H13NO — CID 70357463

IUPAC3-(2-ethylphenyl)-1-oxidopyridin-1-ium
SMILESCCc1ccccc1-c1ccc[n+]([O-])c1
InChIInChI=1S/C13H13NO/c1-2-11-6-3-4-8-13(11)12-7-5-9-14(15)10-12/h3-10H,2H2,1H3
InChIKeyKMBORXOIHSYGGU-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.55
Rot. Bonds2

About 3-(2-ethylphenyl)-1-oxidopyridin-1-ium

3-(2-ethylphenyl)-1-oxidopyridin-1-ium (PubChem CID 70357463) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3-(2-ethylphenyl)-1-oxidopyridin-1-ium
PubChem CID70357463
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name3-(2-ethylphenyl)-1-oxidopyridin-1-ium
SMILESCCc1ccccc1-c1ccc[n+]([O-])c1
InChIInChI=1S/C13H13NO/c1-2-11-6-3-4-8-13(11)12-7-5-9-14(15)10-12/h3-10H,2H2,1H3
InChIKeyKMBORXOIHSYGGU-UHFFFAOYSA-N
XLogP2.55
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)-1-oxidopyridin-1-ium?
The IUPAC name of 3-(2-ethylphenyl)-1-oxidopyridin-1-ium (CID 70357463) is 3-(2-ethylphenyl)-1-oxidopyridin-1-ium.
What is the SMILES notation for 3-(2-ethylphenyl)-1-oxidopyridin-1-ium?
The canonical SMILES for 3-(2-ethylphenyl)-1-oxidopyridin-1-ium is CCc1ccccc1-c1ccc[n+]([O-])c1.
What is the InChIKey of 3-(2-ethylphenyl)-1-oxidopyridin-1-ium?
The InChIKey is KMBORXOIHSYGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-2-11-6-3-4-8-13(11)12-7-5-9-14(15)10-12/h3-10H,2H2,1H3.
What are the key properties of 3-(2-ethylphenyl)-1-oxidopyridin-1-ium?
3-(2-ethylphenyl)-1-oxidopyridin-1-ium has a molecular weight of 199.25 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)-1-oxidopyridin-1-ium is sourced from PubChem (CID 70357463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).