3-methyl-1-oxido-2,3-dihydropyridin-1-ium

C6H9NO — CID 88590162

IUPAC3-methyl-1-oxido-2,3-dihydropyridin-1-ium
SMILESCC1C=CC=[N+]([O-])C1
InChIInChI=1S/C6H9NO/c1-6-3-2-4-7(8)5-6/h2-4,6H,5H2,1H3
InChIKeyOUDFUJYROQRWCH-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.77
Rot. Bonds

About 3-methyl-1-oxido-2,3-dihydropyridin-1-ium

3-methyl-1-oxido-2,3-dihydropyridin-1-ium (PubChem CID 88590162) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 3-methyl-1-oxido-2,3-dihydropyridin-1-ium.

Molecular Properties

Compound Name3-methyl-1-oxido-2,3-dihydropyridin-1-ium
PubChem CID88590162
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name3-methyl-1-oxido-2,3-dihydropyridin-1-ium
SMILESCC1C=CC=[N+]([O-])C1
InChIInChI=1S/C6H9NO/c1-6-3-2-4-7(8)5-6/h2-4,6H,5H2,1H3
InChIKeyOUDFUJYROQRWCH-UHFFFAOYSA-N
XLogP0.77
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.77
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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Related Compounds

1-Oxido-2,3-dihydropyridin-1-ium
CID 18542534
3,3-Dimethylpyridine
CID 129722078
2H-Pyrrole, 2,2-dimethyl-, 1-oxide
CID 6455422
2-Fluoro-3-methyl-2,3-dihydropyridine
CID 68374972
3-Fluoro-1-oxido-2,3-dihydropyridin-1-ium
CID 173264321
1-hydroxy-3-methyl-3H-pyridin-1-ium-2-thione
CID 90684357
3-Methyl-2,3-dihydropyridine
CID 21471736
3-Pent-1-enyl-2,3-dihydropyridine
CID 60055383
2-Ethyl-1-oxido-2,3-dihydropyridin-1-ium
CID 87877019
2-Methyl-1-oxido-2,3-dihydropyridin-1-ium
CID 88590158
3,6-Dimethyl-1-oxido-2,3-dihydropyridin-1-ium
CID 88590160
(Z)-N,4-dimethylpent-2-en-1-imine
CID 88856577

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-oxido-2,3-dihydropyridin-1-ium?
The IUPAC name of 3-methyl-1-oxido-2,3-dihydropyridin-1-ium (CID 88590162) is 3-methyl-1-oxido-2,3-dihydropyridin-1-ium.
What is the SMILES notation for 3-methyl-1-oxido-2,3-dihydropyridin-1-ium?
The canonical SMILES for 3-methyl-1-oxido-2,3-dihydropyridin-1-ium is CC1C=CC=[N+]([O-])C1.
What is the InChIKey of 3-methyl-1-oxido-2,3-dihydropyridin-1-ium?
The InChIKey is OUDFUJYROQRWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-6-3-2-4-7(8)5-6/h2-4,6H,5H2,1H3.
What are the key properties of 3-methyl-1-oxido-2,3-dihydropyridin-1-ium?
3-methyl-1-oxido-2,3-dihydropyridin-1-ium has a molecular weight of 111.14 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-oxido-2,3-dihydropyridin-1-ium is sourced from PubChem (CID 88590162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).