2-(3-iodophenyl)-2-methylpent-4-enenitrile

C12H12IN — CID 117049281

IUPAC2-(3-iodophenyl)-2-methylpent-4-enenitrile
SMILESC=CCC(C)(C#N)c1cccc(I)c1
InChIInChI=1S/C12H12IN/c1-3-7-12(2,9-14)10-5-4-6-11(13)8-10/h3-6,8H,1,7H2,2H3
InChIKeyYOJQIUPVCVVWOB-UHFFFAOYSA-N
MW297.14 g/mol
LogP3.65
Rot. Bonds3

About 2-(3-iodophenyl)-2-methylpent-4-enenitrile

2-(3-iodophenyl)-2-methylpent-4-enenitrile (PubChem CID 117049281) has the molecular formula C12H12IN and a molecular weight of 297.14 g/mol. Its IUPAC name is 2-(3-iodophenyl)-2-methylpent-4-enenitrile.

Molecular Properties

Compound Name2-(3-iodophenyl)-2-methylpent-4-enenitrile
PubChem CID117049281
Molecular FormulaC12H12IN
Molecular Weight297.14 g/mol
Exact Mass297.00
IUPAC Name2-(3-iodophenyl)-2-methylpent-4-enenitrile
SMILESC=CCC(C)(C#N)c1cccc(I)c1
InChIInChI=1S/C12H12IN/c1-3-7-12(2,9-14)10-5-4-6-11(13)8-10/h3-6,8H,1,7H2,2H3
InChIKeyYOJQIUPVCVVWOB-UHFFFAOYSA-N
XLogP3.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(3-iodophenyl)-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-(3-iodophenyl)-2-methylpent-4-enenitrile?
The IUPAC name of 2-(3-iodophenyl)-2-methylpent-4-enenitrile (CID 117049281) is 2-(3-iodophenyl)-2-methylpent-4-enenitrile.
What is the SMILES notation for 2-(3-iodophenyl)-2-methylpent-4-enenitrile?
The canonical SMILES for 2-(3-iodophenyl)-2-methylpent-4-enenitrile is C=CCC(C)(C#N)c1cccc(I)c1.
What is the InChIKey of 2-(3-iodophenyl)-2-methylpent-4-enenitrile?
The InChIKey is YOJQIUPVCVVWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN/c1-3-7-12(2,9-14)10-5-4-6-11(13)8-10/h3-6,8H,1,7H2,2H3.
What are the key properties of 2-(3-iodophenyl)-2-methylpent-4-enenitrile?
2-(3-iodophenyl)-2-methylpent-4-enenitrile has a molecular weight of 297.14 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodophenyl)-2-methylpent-4-enenitrile is sourced from PubChem (CID 117049281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).