4-methyl-1-oxidopyridin-1-ium

C6H7NO — CID 13857

IUPAC4-methyl-1-oxidopyridin-1-ium
SMILESCc1cc[n+]([O-])cc1
InChIInChI=1S/C6H7NO/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
InChIKeyIWYYIZOHWPCALJ-UHFFFAOYSA-N
MW109.13 g/mol
LogP0.63
Rot. Bonds

About 4-methyl-1-oxidopyridin-1-ium

4-methyl-1-oxidopyridin-1-ium (PubChem CID 13857) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is 4-methyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name4-methyl-1-oxidopyridin-1-ium
PubChem CID13857
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name4-methyl-1-oxidopyridin-1-ium
SMILESCc1cc[n+]([O-])cc1
InChIInChI=1S/C6H7NO/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
InChIKeyIWYYIZOHWPCALJ-UHFFFAOYSA-N
XLogP0.63
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 50.63
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 4-methyl-1-oxidopyridin-1-ium?
The IUPAC name of 4-methyl-1-oxidopyridin-1-ium (CID 13857) is 4-methyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 4-methyl-1-oxidopyridin-1-ium?
The canonical SMILES for 4-methyl-1-oxidopyridin-1-ium is Cc1cc[n+]([O-])cc1.
What is the InChIKey of 4-methyl-1-oxidopyridin-1-ium?
The InChIKey is IWYYIZOHWPCALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO/c1-6-2-4-7(8)5-3-6/h2-5H,1H3.
What are the key properties of 4-methyl-1-oxidopyridin-1-ium?
4-methyl-1-oxidopyridin-1-ium has a molecular weight of 109.13 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 13857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).