4-methoxy-3-methyl-1-oxidopyridin-1-ium

C7H9NO2 — CID 817250

IUPAC4-methoxy-3-methyl-1-oxidopyridin-1-ium
SMILESCOc1cc[n+]([O-])cc1C
InChIInChI=1S/C7H9NO2/c1-6-5-8(9)4-3-7(6)10-2/h3-5H,1-2H3
InChIKeyBTHHSVRNEVRRCX-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.64
Rot. Bonds1

About 4-methoxy-3-methyl-1-oxidopyridin-1-ium

4-methoxy-3-methyl-1-oxidopyridin-1-ium (PubChem CID 817250) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 4-methoxy-3-methyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name4-methoxy-3-methyl-1-oxidopyridin-1-ium
PubChem CID817250
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name4-methoxy-3-methyl-1-oxidopyridin-1-ium
SMILESCOc1cc[n+]([O-])cc1C
InChIInChI=1S/C7H9NO2/c1-6-5-8(9)4-3-7(6)10-2/h3-5H,1-2H3
InChIKeyBTHHSVRNEVRRCX-UHFFFAOYSA-N
XLogP0.64
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.64
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-3-methyl-1-oxidopyridin-1-ium?
The IUPAC name of 4-methoxy-3-methyl-1-oxidopyridin-1-ium (CID 817250) is 4-methoxy-3-methyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 4-methoxy-3-methyl-1-oxidopyridin-1-ium?
The canonical SMILES for 4-methoxy-3-methyl-1-oxidopyridin-1-ium is COc1cc[n+]([O-])cc1C.
What is the InChIKey of 4-methoxy-3-methyl-1-oxidopyridin-1-ium?
The InChIKey is BTHHSVRNEVRRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-6-5-8(9)4-3-7(6)10-2/h3-5H,1-2H3.
What are the key properties of 4-methoxy-3-methyl-1-oxidopyridin-1-ium?
4-methoxy-3-methyl-1-oxidopyridin-1-ium has a molecular weight of 139.15 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 817250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).