2-(6-chloropyridazin-3-yl)-2-(4-methylphenyl)acetonitrile

C13H10ClN3 — CID 2764222

IUPAC2-(6-chloropyridazin-3-yl)-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)c2ccc(Cl)nn2)cc1
InChIInChI=1S/C13H10ClN3/c1-9-2-4-10(5-3-9)11(8-15)12-6-7-13(14)17-16-12/h2-7,11H,1H3
InChIKeyBSXPVUKZVCIWHG-UHFFFAOYSA-N
MW243.70 g/mol
LogP3.09
Rot. Bonds2

About 2-(6-chloropyridazin-3-yl)-2-(4-methylphenyl)acetonitrile

2-(6-chloropyridazin-3-yl)-2-(4-methylphenyl)acetonitrile (PubChem CID 2764222) has the molecular formula C13H10ClN3 and a molecular weight of 243.70 g/mol. Its IUPAC name is 2-(6-chloropyridazin-3-yl)-2-(4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(6-chloropyridazin-3-yl)-2-(4-methylphenyl)acetonitrile
PubChem CID2764222
Molecular FormulaC13H10ClN3
Molecular Weight243.70 g/mol
Exact Mass243.06
IUPAC Name2-(6-chloropyridazin-3-yl)-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)c2ccc(Cl)nn2)cc1
InChIInChI=1S/C13H10ClN3/c1-9-2-4-10(5-3-9)11(8-15)12-6-7-13(14)17-16-12/h2-7,11H,1H3
InChIKeyBSXPVUKZVCIWHG-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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloropyridazin-3-yl)-2-(4-methylphenyl)acetonitrile?
The IUPAC name of 2-(6-chloropyridazin-3-yl)-2-(4-methylphenyl)acetonitrile (CID 2764222) is 2-(6-chloropyridazin-3-yl)-2-(4-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(6-chloropyridazin-3-yl)-2-(4-methylphenyl)acetonitrile?
The canonical SMILES for 2-(6-chloropyridazin-3-yl)-2-(4-methylphenyl)acetonitrile is Cc1ccc(C(C#N)c2ccc(Cl)nn2)cc1.
What is the InChIKey of 2-(6-chloropyridazin-3-yl)-2-(4-methylphenyl)acetonitrile?
The InChIKey is BSXPVUKZVCIWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3/c1-9-2-4-10(5-3-9)11(8-15)12-6-7-13(14)17-16-12/h2-7,11H,1H3.
What are the key properties of 2-(6-chloropyridazin-3-yl)-2-(4-methylphenyl)acetonitrile?
2-(6-chloropyridazin-3-yl)-2-(4-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-(4-methylphenyl)acetonitrile is sourced from PubChem (CID 2764222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).