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

C11H9N2+ — CID 176532948

IUPAC4-(1H-pyridin-4-ylidenemethylidene)-3H-pyridin-3-ylium
SMILESC(=C1C=CNC=C1)=C1C=CN=C[CH+]1
InChIInChI=1S/C11H9N2/c1-5-12-6-2-10(1)9-11-3-7-13-8-4-11/h1-8,12H/q+1
InChIKeyKITRLBADRKDICZ-UHFFFAOYSA-N
MW169.21 g/mol
LogP1.87
Rot. Bonds

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

4-(1H-pyridin-4-ylidenemethylidene)-3H-pyridin-3-ylium (PubChem CID 176532948) has the molecular formula C11H9N2+ and a molecular weight of 169.21 g/mol. Its IUPAC name is 4-(1H-pyridin-4-ylidenemethylidene)-3H-pyridin-3-ylium.

Molecular Properties

Compound Name4-(1H-pyridin-4-ylidenemethylidene)-3H-pyridin-3-ylium
PubChem CID176532948
Molecular FormulaC11H9N2+
Molecular Weight169.21 g/mol
Exact Mass169.08
IUPAC Name4-(1H-pyridin-4-ylidenemethylidene)-3H-pyridin-3-ylium
SMILESC(=C1C=CNC=C1)=C1C=CN=C[CH+]1
InChIInChI=1S/C11H9N2/c1-5-12-6-2-10(1)9-11-3-7-13-8-4-11/h1-8,12H/q+1
InChIKeyKITRLBADRKDICZ-UHFFFAOYSA-N
XLogP1.87
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1H-pyridin-4-ylidenemethylidene)-3H-pyridin-3-ylium?
The IUPAC name of 4-(1H-pyridin-4-ylidenemethylidene)-3H-pyridin-3-ylium (CID 176532948) is 4-(1H-pyridin-4-ylidenemethylidene)-3H-pyridin-3-ylium.
What is the SMILES notation for 4-(1H-pyridin-4-ylidenemethylidene)-3H-pyridin-3-ylium?
The canonical SMILES for 4-(1H-pyridin-4-ylidenemethylidene)-3H-pyridin-3-ylium is C(=C1C=CNC=C1)=C1C=CN=C[CH+]1.
What is the InChIKey of 4-(1H-pyridin-4-ylidenemethylidene)-3H-pyridin-3-ylium?
The InChIKey is KITRLBADRKDICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N2/c1-5-12-6-2-10(1)9-11-3-7-13-8-4-11/h1-8,12H/q+1.
What are the key properties of 4-(1H-pyridin-4-ylidenemethylidene)-3H-pyridin-3-ylium?
4-(1H-pyridin-4-ylidenemethylidene)-3H-pyridin-3-ylium has a molecular weight of 169.21 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyridin-4-ylidenemethylidene)-3H-pyridin-3-ylium is sourced from PubChem (CID 176532948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).