4-methoxy-2,3,5-trimethyl-1-oxidopyridin-1-ium

C9H13NO2 — CID 10702237

IUPAC4-methoxy-2,3,5-trimethyl-1-oxidopyridin-1-ium
SMILESCOc1c(C)c[n+]([O-])c(C)c1C
InChIInChI=1S/C9H13NO2/c1-6-5-10(11)8(3)7(2)9(6)12-4/h5H,1-4H3
InChIKeyJOXZAMWCPXYFKC-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.25
Rot. Bonds1

About 4-methoxy-2,3,5-trimethyl-1-oxidopyridin-1-ium

4-methoxy-2,3,5-trimethyl-1-oxidopyridin-1-ium (PubChem CID 10702237) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-methoxy-2,3,5-trimethyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name4-methoxy-2,3,5-trimethyl-1-oxidopyridin-1-ium
PubChem CID10702237
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name4-methoxy-2,3,5-trimethyl-1-oxidopyridin-1-ium
SMILESCOc1c(C)c[n+]([O-])c(C)c1C
InChIInChI=1S/C9H13NO2/c1-6-5-10(11)8(3)7(2)9(6)12-4/h5H,1-4H3
InChIKeyJOXZAMWCPXYFKC-UHFFFAOYSA-N
XLogP1.25
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-methoxy-2,3,5-trimethyl-1-oxidopyridin-1-ium?
The IUPAC name of 4-methoxy-2,3,5-trimethyl-1-oxidopyridin-1-ium (CID 10702237) is 4-methoxy-2,3,5-trimethyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 4-methoxy-2,3,5-trimethyl-1-oxidopyridin-1-ium?
The canonical SMILES for 4-methoxy-2,3,5-trimethyl-1-oxidopyridin-1-ium is COc1c(C)c[n+]([O-])c(C)c1C.
What is the InChIKey of 4-methoxy-2,3,5-trimethyl-1-oxidopyridin-1-ium?
The InChIKey is JOXZAMWCPXYFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6-5-10(11)8(3)7(2)9(6)12-4/h5H,1-4H3.
What are the key properties of 4-methoxy-2,3,5-trimethyl-1-oxidopyridin-1-ium?
4-methoxy-2,3,5-trimethyl-1-oxidopyridin-1-ium has a molecular weight of 167.21 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,3,5-trimethyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 10702237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).