4-(pyridin-1-id-4-ylidenemethylidene)-3H-pyridin-3-ylium

C11H8N2 — CID 100957925

IUPAC4-(pyridin-1-id-4-ylidenemethylidene)-3H-pyridin-3-ylium
SMILESC(=C1C=C[N-]C=C1)=C1C=CN=C[CH+]1
InChIInChI=1S/C11H8N2/c1-5-12-6-2-10(1)9-11-3-7-13-8-4-11/h1-8H
InChIKeyNZTOESHDMWAPJU-UHFFFAOYSA-N
MW168.20 g/mol
LogP2.66
Rot. Bonds

About 4-(pyridin-1-id-4-ylidenemethylidene)-3H-pyridin-3-ylium

4-(pyridin-1-id-4-ylidenemethylidene)-3H-pyridin-3-ylium (PubChem CID 100957925) has the molecular formula C11H8N2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 4-(pyridin-1-id-4-ylidenemethylidene)-3H-pyridin-3-ylium.

Molecular Properties

Compound Name4-(pyridin-1-id-4-ylidenemethylidene)-3H-pyridin-3-ylium
PubChem CID100957925
Molecular FormulaC11H8N2
Molecular Weight168.20 g/mol
Exact Mass168.07
IUPAC Name4-(pyridin-1-id-4-ylidenemethylidene)-3H-pyridin-3-ylium
SMILESC(=C1C=C[N-]C=C1)=C1C=CN=C[CH+]1
InChIInChI=1S/C11H8N2/c1-5-12-6-2-10(1)9-11-3-7-13-8-4-11/h1-8H
InChIKeyNZTOESHDMWAPJU-UHFFFAOYSA-N
XLogP2.66
TPSA26.46 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-1-id-4-ylidenemethylidene)-3H-pyridin-3-ylium?
The IUPAC name of 4-(pyridin-1-id-4-ylidenemethylidene)-3H-pyridin-3-ylium (CID 100957925) is 4-(pyridin-1-id-4-ylidenemethylidene)-3H-pyridin-3-ylium.
What is the SMILES notation for 4-(pyridin-1-id-4-ylidenemethylidene)-3H-pyridin-3-ylium?
The canonical SMILES for 4-(pyridin-1-id-4-ylidenemethylidene)-3H-pyridin-3-ylium is C(=C1C=C[N-]C=C1)=C1C=CN=C[CH+]1.
What is the InChIKey of 4-(pyridin-1-id-4-ylidenemethylidene)-3H-pyridin-3-ylium?
The InChIKey is NZTOESHDMWAPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2/c1-5-12-6-2-10(1)9-11-3-7-13-8-4-11/h1-8H.
What are the key properties of 4-(pyridin-1-id-4-ylidenemethylidene)-3H-pyridin-3-ylium?
4-(pyridin-1-id-4-ylidenemethylidene)-3H-pyridin-3-ylium has a molecular weight of 168.20 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-1-id-4-ylidenemethylidene)-3H-pyridin-3-ylium is sourced from PubChem (CID 100957925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).