3-(2-phenylethynyl)pyridazine

C12H8N2 — CID 67754863

IUPAC3-(2-phenylethynyl)pyridazine
SMILESC(#Cc1cccnn1)c1ccccc1
InChIInChI=1S/C12H8N2/c1-2-5-11(6-3-1)8-9-12-7-4-10-13-14-12/h1-7,10H
InChIKeyVOBLRFYGRCUMAY-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.88
Rot. Bonds

About 3-(2-phenylethynyl)pyridazine

3-(2-phenylethynyl)pyridazine (PubChem CID 67754863) has the molecular formula C12H8N2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-(2-phenylethynyl)pyridazine.

Molecular Properties

Compound Name3-(2-phenylethynyl)pyridazine
PubChem CID67754863
Molecular FormulaC12H8N2
Molecular Weight180.21 g/mol
Exact Mass180.07
IUPAC Name3-(2-phenylethynyl)pyridazine
SMILESC(#Cc1cccnn1)c1ccccc1
InChIInChI=1S/C12H8N2/c1-2-5-11(6-3-1)8-9-12-7-4-10-13-14-12/h1-7,10H
InChIKeyVOBLRFYGRCUMAY-UHFFFAOYSA-N
XLogP1.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethynyl)pyridazine?
The IUPAC name of 3-(2-phenylethynyl)pyridazine (CID 67754863) is 3-(2-phenylethynyl)pyridazine.
What is the SMILES notation for 3-(2-phenylethynyl)pyridazine?
The canonical SMILES for 3-(2-phenylethynyl)pyridazine is C(#Cc1cccnn1)c1ccccc1.
What is the InChIKey of 3-(2-phenylethynyl)pyridazine?
The InChIKey is VOBLRFYGRCUMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2/c1-2-5-11(6-3-1)8-9-12-7-4-10-13-14-12/h1-7,10H.
What are the key properties of 3-(2-phenylethynyl)pyridazine?
3-(2-phenylethynyl)pyridazine has a molecular weight of 180.21 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethynyl)pyridazine is sourced from PubChem (CID 67754863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).