3-methyl-1-oxidopyridin-1-ium

C6H7NO — CID 13858

IUPAC3-methyl-1-oxidopyridin-1-ium
SMILESCc1ccc[n+]([O-])c1
InChIInChI=1S/C6H7NO/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
InChIKeyDMGGLIWGZFZLIY-UHFFFAOYSA-N
MW109.13 g/mol
LogP0.63
Rot. Bonds

About 3-methyl-1-oxidopyridin-1-ium

3-methyl-1-oxidopyridin-1-ium (PubChem CID 13858) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is 3-methyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3-methyl-1-oxidopyridin-1-ium
PubChem CID13858
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name3-methyl-1-oxidopyridin-1-ium
SMILESCc1ccc[n+]([O-])c1
InChIInChI=1S/C6H7NO/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
InChIKeyDMGGLIWGZFZLIY-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 3-methyl-1-oxidopyridin-1-ium?
The IUPAC name of 3-methyl-1-oxidopyridin-1-ium (CID 13858) is 3-methyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 3-methyl-1-oxidopyridin-1-ium?
The canonical SMILES for 3-methyl-1-oxidopyridin-1-ium is Cc1ccc[n+]([O-])c1.
What is the InChIKey of 3-methyl-1-oxidopyridin-1-ium?
The InChIKey is DMGGLIWGZFZLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO/c1-6-3-2-4-7(8)5-6/h2-5H,1H3.
What are the key properties of 3-methyl-1-oxidopyridin-1-ium?
3-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 3-methyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 13858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).