3-methylidenepyridin-1-ium

C6H6N+ — CID 101261707

IUPAC3-methylidenepyridin-1-ium
SMILESC=C1C=CC=[N+]=C1
InChIInChI=1S/C6H6N/c1-6-3-2-4-7-5-6/h2-5H,1H2/q+1
InChIKeyBSOFDQNDCIXAMC-UHFFFAOYSA-N
MW92.12 g/mol
LogP0.32
Rot. Bonds

About 3-methylidenepyridin-1-ium

3-methylidenepyridin-1-ium (PubChem CID 101261707) has the molecular formula C6H6N+ and a molecular weight of 92.12 g/mol. Its IUPAC name is 3-methylidenepyridin-1-ium.

Molecular Properties

Compound Name3-methylidenepyridin-1-ium
PubChem CID101261707
Molecular FormulaC6H6N+
Molecular Weight92.12 g/mol
Exact Mass92.05
IUPAC Name3-methylidenepyridin-1-ium
SMILESC=C1C=CC=[N+]=C1
InChIInChI=1S/C6H6N/c1-6-3-2-4-7-5-6/h2-5H,1H2/q+1
InChIKeyBSOFDQNDCIXAMC-UHFFFAOYSA-N
XLogP0.32
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.12
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Bromozinc(1+) 3-methylpyridin-2-ide
CID 16133065
2,3-Dihydropyridine
CID 13347754
3-Methylenepyridine
CID 59803326
3-Methanidylidenepyridin-1-ium
CID 59909632
Bis(carbene)pyridine
CID 59931162
2,5-Dimethylene-2,5-dihydropyridine
CID 76588966
Lithium 3-methylpyridin-2-ide
CID 16177570
3,5-Dimethylpyrid-2-yllithium
CID 129860319
lithium 5-methylidene-2H-pyridin-2-ide
CID 134914032
Phenylmethylideneazanide;ruthenium(2+)
CID 162400041
2H-3-benzazepine
CID 23177331
3-Methyl-2-pyridylmagnesium bromide
CID 24722683

Frequently Asked Questions

What is the IUPAC name of 3-methylidenepyridin-1-ium?
The IUPAC name of 3-methylidenepyridin-1-ium (CID 101261707) is 3-methylidenepyridin-1-ium.
What is the SMILES notation for 3-methylidenepyridin-1-ium?
The canonical SMILES for 3-methylidenepyridin-1-ium is C=C1C=CC=[N+]=C1.
What is the InChIKey of 3-methylidenepyridin-1-ium?
The InChIKey is BSOFDQNDCIXAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N/c1-6-3-2-4-7-5-6/h2-5H,1H2/q+1.
What are the key properties of 3-methylidenepyridin-1-ium?
3-methylidenepyridin-1-ium has a molecular weight of 92.12 g/mol, XLogP of 0.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenepyridin-1-ium is sourced from PubChem (CID 101261707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).