3,6-diethynylpyridazine

C8H4N2 — CID 45079134

IUPAC3,6-diethynylpyridazine
SMILESC#Cc1ccc(C#C)nn1
InChIInChI=1S/C8H4N2/c1-3-7-5-6-8(4-2)10-9-7/h1-2,5-6H
InChIKeyXCRAORFORHHUPJ-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.44
Rot. Bonds

About 3,6-diethynylpyridazine

3,6-diethynylpyridazine (PubChem CID 45079134) has the molecular formula C8H4N2 and a molecular weight of 128.13 g/mol. Its IUPAC name is 3,6-diethynylpyridazine.

Molecular Properties

Compound Name3,6-diethynylpyridazine
PubChem CID45079134
Molecular FormulaC8H4N2
Molecular Weight128.13 g/mol
Exact Mass128.04
IUPAC Name3,6-diethynylpyridazine
SMILESC#Cc1ccc(C#C)nn1
InChIInChI=1S/C8H4N2/c1-3-7-5-6-8(4-2)10-9-7/h1-2,5-6H
InChIKeyXCRAORFORHHUPJ-UHFFFAOYSA-N
XLogP0.44
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.44
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 3,6-diethynylpyridazine?
The IUPAC name of 3,6-diethynylpyridazine (CID 45079134) is 3,6-diethynylpyridazine.
What is the SMILES notation for 3,6-diethynylpyridazine?
The canonical SMILES for 3,6-diethynylpyridazine is C#Cc1ccc(C#C)nn1.
What is the InChIKey of 3,6-diethynylpyridazine?
The InChIKey is XCRAORFORHHUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2/c1-3-7-5-6-8(4-2)10-9-7/h1-2,5-6H.
What are the key properties of 3,6-diethynylpyridazine?
3,6-diethynylpyridazine has a molecular weight of 128.13 g/mol, XLogP of 0.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethynylpyridazine is sourced from PubChem (CID 45079134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).