2-iodo-2-prop-1-enylpropanedinitrile

C6H5IN2 — CID 71340812

IUPAC2-iodo-2-prop-1-enylpropanedinitrile
SMILESCC=CC(I)(C#N)C#N
InChIInChI=1S/C6H5IN2/c1-2-3-6(7,4-8)5-9/h2-3H,1H3
InChIKeyXVTLLHRMKDVIRU-UHFFFAOYSA-N
MW232.02 g/mol
LogP1.78
Rot. Bonds1

About 2-iodo-2-prop-1-enylpropanedinitrile

2-iodo-2-prop-1-enylpropanedinitrile (PubChem CID 71340812) has the molecular formula C6H5IN2 and a molecular weight of 232.02 g/mol. Its IUPAC name is 2-iodo-2-prop-1-enylpropanedinitrile.

Molecular Properties

Compound Name2-iodo-2-prop-1-enylpropanedinitrile
PubChem CID71340812
Molecular FormulaC6H5IN2
Molecular Weight232.02 g/mol
Exact Mass231.95
IUPAC Name2-iodo-2-prop-1-enylpropanedinitrile
SMILESCC=CC(I)(C#N)C#N
InChIInChI=1S/C6H5IN2/c1-2-3-6(7,4-8)5-9/h2-3H,1H3
InChIKeyXVTLLHRMKDVIRU-UHFFFAOYSA-N
XLogP1.78
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.02
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-iodo-2-prop-1-enylpropanedinitrile 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-iodo-2-prop-1-enylpropanedinitrile?
The IUPAC name of 2-iodo-2-prop-1-enylpropanedinitrile (CID 71340812) is 2-iodo-2-prop-1-enylpropanedinitrile.
What is the SMILES notation for 2-iodo-2-prop-1-enylpropanedinitrile?
The canonical SMILES for 2-iodo-2-prop-1-enylpropanedinitrile is CC=CC(I)(C#N)C#N.
What is the InChIKey of 2-iodo-2-prop-1-enylpropanedinitrile?
The InChIKey is XVTLLHRMKDVIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IN2/c1-2-3-6(7,4-8)5-9/h2-3H,1H3.
What are the key properties of 2-iodo-2-prop-1-enylpropanedinitrile?
2-iodo-2-prop-1-enylpropanedinitrile has a molecular weight of 232.02 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-2-prop-1-enylpropanedinitrile is sourced from PubChem (CID 71340812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).