3,5-dimethyl-1-oxidopyridin-1-ium

C7H9NO — CID 19485

IUPAC3,5-dimethyl-1-oxidopyridin-1-ium
SMILESCc1cc(C)c[n+]([O-])c1
InChIInChI=1S/C7H9NO/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3
InChIKeySSTLCMOZTCLOLQ-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.94
Rot. Bonds

About 3,5-dimethyl-1-oxidopyridin-1-ium

3,5-dimethyl-1-oxidopyridin-1-ium (PubChem CID 19485) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 3,5-dimethyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3,5-dimethyl-1-oxidopyridin-1-ium
PubChem CID19485
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name3,5-dimethyl-1-oxidopyridin-1-ium
SMILESCc1cc(C)c[n+]([O-])c1
InChIInChI=1S/C7H9NO/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3
InChIKeySSTLCMOZTCLOLQ-UHFFFAOYSA-N
XLogP0.94
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.94
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 3,5-dimethyl-1-oxidopyridin-1-ium?
The IUPAC name of 3,5-dimethyl-1-oxidopyridin-1-ium (CID 19485) is 3,5-dimethyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 3,5-dimethyl-1-oxidopyridin-1-ium?
The canonical SMILES for 3,5-dimethyl-1-oxidopyridin-1-ium is Cc1cc(C)c[n+]([O-])c1.
What is the InChIKey of 3,5-dimethyl-1-oxidopyridin-1-ium?
The InChIKey is SSTLCMOZTCLOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3.
What are the key properties of 3,5-dimethyl-1-oxidopyridin-1-ium?
3,5-dimethyl-1-oxidopyridin-1-ium has a molecular weight of 123.15 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 19485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).