2,6-dichloro-4-(2-methylprop-1-enyl)benzonitrile

C11H9Cl2N — CID 167443748

IUPAC2,6-dichloro-4-(2-methylprop-1-enyl)benzonitrile
SMILESCC(C)=Cc1cc(Cl)c(C#N)c(Cl)c1
InChIInChI=1S/C11H9Cl2N/c1-7(2)3-8-4-10(12)9(6-14)11(13)5-8/h3-5H,1-2H3
InChIKeyHAVVSHOGORRBAI-UHFFFAOYSA-N
MW226.11 g/mol
LogP4.29
Rot. Bonds1

About 2,6-dichloro-4-(2-methylprop-1-enyl)benzonitrile

2,6-dichloro-4-(2-methylprop-1-enyl)benzonitrile (PubChem CID 167443748) has the molecular formula C11H9Cl2N and a molecular weight of 226.11 g/mol. Its IUPAC name is 2,6-dichloro-4-(2-methylprop-1-enyl)benzonitrile.

Molecular Properties

Compound Name2,6-dichloro-4-(2-methylprop-1-enyl)benzonitrile
PubChem CID167443748
Molecular FormulaC11H9Cl2N
Molecular Weight226.11 g/mol
Exact Mass225.01
IUPAC Name2,6-dichloro-4-(2-methylprop-1-enyl)benzonitrile
SMILESCC(C)=Cc1cc(Cl)c(C#N)c(Cl)c1
InChIInChI=1S/C11H9Cl2N/c1-7(2)3-8-4-10(12)9(6-14)11(13)5-8/h3-5H,1-2H3
InChIKeyHAVVSHOGORRBAI-UHFFFAOYSA-N
XLogP4.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.11
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,6-dichloro-4-(2-methylprop-1-enyl)benzonitrile 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-dichloro-4-(2-methylprop-1-enyl)benzonitrile?
The IUPAC name of 2,6-dichloro-4-(2-methylprop-1-enyl)benzonitrile (CID 167443748) is 2,6-dichloro-4-(2-methylprop-1-enyl)benzonitrile.
What is the SMILES notation for 2,6-dichloro-4-(2-methylprop-1-enyl)benzonitrile?
The canonical SMILES for 2,6-dichloro-4-(2-methylprop-1-enyl)benzonitrile is CC(C)=Cc1cc(Cl)c(C#N)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-4-(2-methylprop-1-enyl)benzonitrile?
The InChIKey is HAVVSHOGORRBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N/c1-7(2)3-8-4-10(12)9(6-14)11(13)5-8/h3-5H,1-2H3.
What are the key properties of 2,6-dichloro-4-(2-methylprop-1-enyl)benzonitrile?
2,6-dichloro-4-(2-methylprop-1-enyl)benzonitrile has a molecular weight of 226.11 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(2-methylprop-1-enyl)benzonitrile is sourced from PubChem (CID 167443748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).