pyridin-1-ium-3-imine

C5H5N2+ — CID 101048391

IUPACpyridin-1-ium-3-imine
SMILES[H]/N=C1\C=CC=[N+]=C1
InChIInChI=1S/C5H5N2/c6-5-2-1-3-7-4-5/h1-4,6H/q+1/b6-5+
InChIKeyWYYNBYDEIKXRPN-AATRIKPKSA-N
MW93.11 g/mol
LogP-0.22
Rot. Bonds

About pyridin-1-ium-3-imine

pyridin-1-ium-3-imine (PubChem CID 101048391) has the molecular formula C5H5N2+ and a molecular weight of 93.11 g/mol. Its IUPAC name is pyridin-1-ium-3-imine.

Molecular Properties

Compound Namepyridin-1-ium-3-imine
PubChem CID101048391
Molecular FormulaC5H5N2+
Molecular Weight93.11 g/mol
Exact Mass93.04
IUPAC Namepyridin-1-ium-3-imine
SMILES[H]/N=C1\C=CC=[N+]=C1
InChIInChI=1S/C5H5N2/c6-5-2-1-3-7-4-5/h1-4,6H/q+1/b6-5+
InChIKeyWYYNBYDEIKXRPN-AATRIKPKSA-N
XLogP-0.22
TPSA37.95 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.11
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Bis(imino)pyridine
CID 21972427
7-Fluoro-2,3-dihydroazepin-6-imine
CID 123993900
2-Ethynyl-3-iminopyridine
CID 129798620
2,4a-Dihydro-pyrido[2,3-b]pyrazine
CID 129891838
3-Iminopyridine
CID 21332821
Iron(2+);pyridine-2,3-diimine
CID 22134474
Cobalt(2+);pyridine-2,3-diimine
CID 22244856
3H-pyridin-2-imine
CID 51030079
3H-pyridin-1-ium
CID 54194008
Pyridine-2,5-diimine
CID 54293695
3H-pyridin-1-ium-5-amine
CID 57035951
2,6-Dihydroazepin-3-imine
CID 57316147

Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium-3-imine?
The IUPAC name of pyridin-1-ium-3-imine (CID 101048391) is pyridin-1-ium-3-imine.
What is the SMILES notation for pyridin-1-ium-3-imine?
The canonical SMILES for pyridin-1-ium-3-imine is [H]/N=C1\C=CC=[N+]=C1.
What is the InChIKey of pyridin-1-ium-3-imine?
The InChIKey is WYYNBYDEIKXRPN-AATRIKPKSA-N. The full InChI is InChI=1S/C5H5N2/c6-5-2-1-3-7-4-5/h1-4,6H/q+1/b6-5+.
What are the key properties of pyridin-1-ium-3-imine?
pyridin-1-ium-3-imine has a molecular weight of 93.11 g/mol, XLogP of -0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium-3-imine is sourced from PubChem (CID 101048391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).