2-[(Z)-3-iodoprop-2-enyl]propanedinitrile

C6H5IN2 — CID 170782000

IUPAC2-[(Z)-3-iodoprop-2-enyl]propanedinitrile
SMILESN#CC(C#N)C/C=C\I
InChIInChI=1S/C6H5IN2/c7-3-1-2-6(4-8)5-9/h1,3,6H,2H2/b3-1-
InChIKeyUMTPZPPFTTXYJW-IWQZZHSRSA-N
MW232.02 g/mol
LogP1.99
Rot. Bonds2

About 2-[(Z)-3-iodoprop-2-enyl]propanedinitrile

2-[(Z)-3-iodoprop-2-enyl]propanedinitrile (PubChem CID 170782000) has the molecular formula C6H5IN2 and a molecular weight of 232.02 g/mol. Its IUPAC name is 2-[(Z)-3-iodoprop-2-enyl]propanedinitrile.

Molecular Properties

Compound Name2-[(Z)-3-iodoprop-2-enyl]propanedinitrile
PubChem CID170782000
Molecular FormulaC6H5IN2
Molecular Weight232.02 g/mol
Exact Mass231.95
IUPAC Name2-[(Z)-3-iodoprop-2-enyl]propanedinitrile
SMILESN#CC(C#N)C/C=C\I
InChIInChI=1S/C6H5IN2/c7-3-1-2-6(4-8)5-9/h1,3,6H,2H2/b3-1-
InChIKeyUMTPZPPFTTXYJW-IWQZZHSRSA-N
XLogP1.99
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.02
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(Z)-3-iodoprop-2-enyl]propanedinitrile 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-[(Z)-3-iodoprop-2-enyl]propanedinitrile?
The IUPAC name of 2-[(Z)-3-iodoprop-2-enyl]propanedinitrile (CID 170782000) is 2-[(Z)-3-iodoprop-2-enyl]propanedinitrile.
What is the SMILES notation for 2-[(Z)-3-iodoprop-2-enyl]propanedinitrile?
The canonical SMILES for 2-[(Z)-3-iodoprop-2-enyl]propanedinitrile is N#CC(C#N)C/C=C\I.
What is the InChIKey of 2-[(Z)-3-iodoprop-2-enyl]propanedinitrile?
The InChIKey is UMTPZPPFTTXYJW-IWQZZHSRSA-N. The full InChI is InChI=1S/C6H5IN2/c7-3-1-2-6(4-8)5-9/h1,3,6H,2H2/b3-1-.
What are the key properties of 2-[(Z)-3-iodoprop-2-enyl]propanedinitrile?
2-[(Z)-3-iodoprop-2-enyl]propanedinitrile has a molecular weight of 232.02 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-iodoprop-2-enyl]propanedinitrile is sourced from PubChem (CID 170782000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).