3-chloro-6-(3-methylbut-1-ynyl)pyridazine

C9H9ClN2 — CID 24751989

IUPAC3-chloro-6-(3-methylbut-1-ynyl)pyridazine
SMILESCC(C)C#Cc1ccc(Cl)nn1
InChIInChI=1S/C9H9ClN2/c1-7(2)3-4-8-5-6-9(10)12-11-8/h5-7H,1-2H3
InChIKeyYGEOGZYHYFCUQH-UHFFFAOYSA-N
MW180.64 g/mol
LogP2.14
Rot. Bonds

About 3-chloro-6-(3-methylbut-1-ynyl)pyridazine

3-chloro-6-(3-methylbut-1-ynyl)pyridazine (PubChem CID 24751989) has the molecular formula C9H9ClN2 and a molecular weight of 180.64 g/mol. Its IUPAC name is 3-chloro-6-(3-methylbut-1-ynyl)pyridazine.

Molecular Properties

Compound Name3-chloro-6-(3-methylbut-1-ynyl)pyridazine
PubChem CID24751989
Molecular FormulaC9H9ClN2
Molecular Weight180.64 g/mol
Exact Mass180.05
IUPAC Name3-chloro-6-(3-methylbut-1-ynyl)pyridazine
SMILESCC(C)C#Cc1ccc(Cl)nn1
InChIInChI=1S/C9H9ClN2/c1-7(2)3-4-8-5-6-9(10)12-11-8/h5-7H,1-2H3
InChIKeyYGEOGZYHYFCUQH-UHFFFAOYSA-N
XLogP2.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.64
LogP ≤ 52.14
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-chloro-6-(3-methylbut-1-ynyl)pyridazine?
The IUPAC name of 3-chloro-6-(3-methylbut-1-ynyl)pyridazine (CID 24751989) is 3-chloro-6-(3-methylbut-1-ynyl)pyridazine.
What is the SMILES notation for 3-chloro-6-(3-methylbut-1-ynyl)pyridazine?
The canonical SMILES for 3-chloro-6-(3-methylbut-1-ynyl)pyridazine is CC(C)C#Cc1ccc(Cl)nn1.
What is the InChIKey of 3-chloro-6-(3-methylbut-1-ynyl)pyridazine?
The InChIKey is YGEOGZYHYFCUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2/c1-7(2)3-4-8-5-6-9(10)12-11-8/h5-7H,1-2H3.
What are the key properties of 3-chloro-6-(3-methylbut-1-ynyl)pyridazine?
3-chloro-6-(3-methylbut-1-ynyl)pyridazine has a molecular weight of 180.64 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(3-methylbut-1-ynyl)pyridazine is sourced from PubChem (CID 24751989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).