3,6-dimethyl-1-oxido-2,3-dihydropyridin-1-ium

C7H11NO — CID 88590160

IUPAC3,6-dimethyl-1-oxido-2,3-dihydropyridin-1-ium
SMILESCC1=[N+]([O-])CC(C)C=C1
InChIInChI=1S/C7H11NO/c1-6-3-4-7(2)8(9)5-6/h3-4,6H,5H2,1-2H3
InChIKeyCVFAPXJPYIUKOJ-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.16
Rot. Bonds

About 3,6-dimethyl-1-oxido-2,3-dihydropyridin-1-ium

3,6-dimethyl-1-oxido-2,3-dihydropyridin-1-ium (PubChem CID 88590160) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 3,6-dimethyl-1-oxido-2,3-dihydropyridin-1-ium.

Molecular Properties

Compound Name3,6-dimethyl-1-oxido-2,3-dihydropyridin-1-ium
PubChem CID88590160
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name3,6-dimethyl-1-oxido-2,3-dihydropyridin-1-ium
SMILESCC1=[N+]([O-])CC(C)C=C1
InChIInChI=1S/C7H11NO/c1-6-3-4-7(2)8(9)5-6/h3-4,6H,5H2,1-2H3
InChIKeyCVFAPXJPYIUKOJ-UHFFFAOYSA-N
XLogP1.16
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1-oxido-2,3-dihydropyridin-1-ium?
The IUPAC name of 3,6-dimethyl-1-oxido-2,3-dihydropyridin-1-ium (CID 88590160) is 3,6-dimethyl-1-oxido-2,3-dihydropyridin-1-ium.
What is the SMILES notation for 3,6-dimethyl-1-oxido-2,3-dihydropyridin-1-ium?
The canonical SMILES for 3,6-dimethyl-1-oxido-2,3-dihydropyridin-1-ium is CC1=[N+]([O-])CC(C)C=C1.
What is the InChIKey of 3,6-dimethyl-1-oxido-2,3-dihydropyridin-1-ium?
The InChIKey is CVFAPXJPYIUKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-6-3-4-7(2)8(9)5-6/h3-4,6H,5H2,1-2H3.
What are the key properties of 3,6-dimethyl-1-oxido-2,3-dihydropyridin-1-ium?
3,6-dimethyl-1-oxido-2,3-dihydropyridin-1-ium has a molecular weight of 125.17 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1-oxido-2,3-dihydropyridin-1-ium is sourced from PubChem (CID 88590160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).