3H-pyridin-3-ylium-4-imine

C5H5N2+ — CID 101048392

IUPAC3H-pyridin-3-ylium-4-imine
SMILES[H]/N=C1\C=CN=C[CH+]1
InChIInChI=1S/C5H5N2/c6-5-1-3-7-4-2-5/h1-4,6H/q+1
InChIKeyHNAUDTRUTIWWJH-UHFFFAOYSA-N
MW93.11 g/mol
LogP0.81
Rot. Bonds

About 3H-pyridin-3-ylium-4-imine

3H-pyridin-3-ylium-4-imine (PubChem CID 101048392) has the molecular formula C5H5N2+ and a molecular weight of 93.11 g/mol. Its IUPAC name is 3H-pyridin-3-ylium-4-imine.

Molecular Properties

Compound Name3H-pyridin-3-ylium-4-imine
PubChem CID101048392
Molecular FormulaC5H5N2+
Molecular Weight93.11 g/mol
Exact Mass93.04
IUPAC Name3H-pyridin-3-ylium-4-imine
SMILES[H]/N=C1\C=CN=C[CH+]1
InChIInChI=1S/C5H5N2/c6-5-1-3-7-4-2-5/h1-4,6H/q+1
InChIKeyHNAUDTRUTIWWJH-UHFFFAOYSA-N
XLogP0.81
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.11
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Iminopyridine
CID 21297554
Pyridine-3,4-diimine
CID 22022782
Pyrrol-3-imine
CID 90911343
4-fluoro-3H-pyridin-4-amine
CID 150883510
3-diazo-4H-pyridine
CID 123840381
Iminopyrrolopyrimidine
CID 129707398
Bis(imino)pyridyl aluminum hydride
CID 156024930
2H-Imidazo[4,5-C]pyridine
CID 20072783
N-methyl-3H-pyridin-4-imine
CID 20520378
N-propyl-3H-pyridin-4-imine
CID 20520388
4H-pyridin-3-imine
CID 21297587
4-diazo-3H-pyridine
CID 53668419

Frequently Asked Questions

What is the IUPAC name of 3H-pyridin-3-ylium-4-imine?
The IUPAC name of 3H-pyridin-3-ylium-4-imine (CID 101048392) is 3H-pyridin-3-ylium-4-imine.
What is the SMILES notation for 3H-pyridin-3-ylium-4-imine?
The canonical SMILES for 3H-pyridin-3-ylium-4-imine is [H]/N=C1\C=CN=C[CH+]1.
What is the InChIKey of 3H-pyridin-3-ylium-4-imine?
The InChIKey is HNAUDTRUTIWWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N2/c6-5-1-3-7-4-2-5/h1-4,6H/q+1.
What are the key properties of 3H-pyridin-3-ylium-4-imine?
3H-pyridin-3-ylium-4-imine has a molecular weight of 93.11 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-pyridin-3-ylium-4-imine is sourced from PubChem (CID 101048392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).