2-(6-chloropyridazin-3-yl)-2-(3-methylphenyl)acetonitrile

C13H10ClN3 — CID 6409738

IUPAC2-(6-chloropyridazin-3-yl)-2-(3-methylphenyl)acetonitrile
SMILESCc1cccc(C(C#N)c2ccc(Cl)nn2)c1
InChIInChI=1S/C13H10ClN3/c1-9-3-2-4-10(7-9)11(8-15)12-5-6-13(14)17-16-12/h2-7,11H,1H3
InChIKeyCTRXOKALOFTXKD-UHFFFAOYSA-N
MW243.70 g/mol
LogP3.09
Rot. Bonds2

About 2-(6-chloropyridazin-3-yl)-2-(3-methylphenyl)acetonitrile

2-(6-chloropyridazin-3-yl)-2-(3-methylphenyl)acetonitrile (PubChem CID 6409738) has the molecular formula C13H10ClN3 and a molecular weight of 243.70 g/mol. Its IUPAC name is 2-(6-chloropyridazin-3-yl)-2-(3-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(6-chloropyridazin-3-yl)-2-(3-methylphenyl)acetonitrile
PubChem CID6409738
Molecular FormulaC13H10ClN3
Molecular Weight243.70 g/mol
Exact Mass243.06
IUPAC Name2-(6-chloropyridazin-3-yl)-2-(3-methylphenyl)acetonitrile
SMILESCc1cccc(C(C#N)c2ccc(Cl)nn2)c1
InChIInChI=1S/C13H10ClN3/c1-9-3-2-4-10(7-9)11(8-15)12-5-6-13(14)17-16-12/h2-7,11H,1H3
InChIKeyCTRXOKALOFTXKD-UHFFFAOYSA-N
XLogP3.09
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.70
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(6-chloropyridazin-3-yl)-2-(3-methylphenyl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloropyridazin-3-yl)-2-(3-methylphenyl)acetonitrile?
The IUPAC name of 2-(6-chloropyridazin-3-yl)-2-(3-methylphenyl)acetonitrile (CID 6409738) is 2-(6-chloropyridazin-3-yl)-2-(3-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(6-chloropyridazin-3-yl)-2-(3-methylphenyl)acetonitrile?
The canonical SMILES for 2-(6-chloropyridazin-3-yl)-2-(3-methylphenyl)acetonitrile is Cc1cccc(C(C#N)c2ccc(Cl)nn2)c1.
What is the InChIKey of 2-(6-chloropyridazin-3-yl)-2-(3-methylphenyl)acetonitrile?
The InChIKey is CTRXOKALOFTXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3/c1-9-3-2-4-10(7-9)11(8-15)12-5-6-13(14)17-16-12/h2-7,11H,1H3.
What are the key properties of 2-(6-chloropyridazin-3-yl)-2-(3-methylphenyl)acetonitrile?
2-(6-chloropyridazin-3-yl)-2-(3-methylphenyl)acetonitrile has a molecular weight of 243.70 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloropyridazin-3-yl)-2-(3-methylphenyl)acetonitrile is sourced from PubChem (CID 6409738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).