2-(2,6-dichlorophenyl)-2-methylpent-4-enenitrile

C12H11Cl2N — CID 117049272

IUPAC2-(2,6-dichlorophenyl)-2-methylpent-4-enenitrile
SMILESC=CCC(C)(C#N)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H11Cl2N/c1-3-7-12(2,8-15)11-9(13)5-4-6-10(11)14/h3-6H,1,7H2,2H3
InChIKeyHDESDOQWDDCQPW-UHFFFAOYSA-N
MW240.13 g/mol
LogP4.35
Rot. Bonds3

About 2-(2,6-dichlorophenyl)-2-methylpent-4-enenitrile

2-(2,6-dichlorophenyl)-2-methylpent-4-enenitrile (PubChem CID 117049272) has the molecular formula C12H11Cl2N and a molecular weight of 240.13 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-2-methylpent-4-enenitrile.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-2-methylpent-4-enenitrile
PubChem CID117049272
Molecular FormulaC12H11Cl2N
Molecular Weight240.13 g/mol
Exact Mass239.03
IUPAC Name2-(2,6-dichlorophenyl)-2-methylpent-4-enenitrile
SMILESC=CCC(C)(C#N)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H11Cl2N/c1-3-7-12(2,8-15)11-9(13)5-4-6-10(11)14/h3-6H,1,7H2,2H3
InChIKeyHDESDOQWDDCQPW-UHFFFAOYSA-N
XLogP4.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.13
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(2,6-dichlorophenyl)-2-methylpent-4-enenitrile 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-(2,6-dichlorophenyl)-2-methylpent-4-enenitrile?
The IUPAC name of 2-(2,6-dichlorophenyl)-2-methylpent-4-enenitrile (CID 117049272) is 2-(2,6-dichlorophenyl)-2-methylpent-4-enenitrile.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-2-methylpent-4-enenitrile?
The canonical SMILES for 2-(2,6-dichlorophenyl)-2-methylpent-4-enenitrile is C=CCC(C)(C#N)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2,6-dichlorophenyl)-2-methylpent-4-enenitrile?
The InChIKey is HDESDOQWDDCQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N/c1-3-7-12(2,8-15)11-9(13)5-4-6-10(11)14/h3-6H,1,7H2,2H3.
What are the key properties of 2-(2,6-dichlorophenyl)-2-methylpent-4-enenitrile?
2-(2,6-dichlorophenyl)-2-methylpent-4-enenitrile has a molecular weight of 240.13 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-2-methylpent-4-enenitrile is sourced from PubChem (CID 117049272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).