3-(2-iodophenyl)prop-2-enenitrile

C9H6IN — CID 5013093

IUPAC3-(2-iodophenyl)prop-2-enenitrile
SMILESN#CC=Cc1ccccc1I
InChIInChI=1S/C9H6IN/c10-9-6-2-1-4-8(9)5-3-7-11/h1-6H
InChIKeyGKYCNCYYESLGTD-UHFFFAOYSA-N
MW255.06 g/mol
LogP2.83
Rot. Bonds1

About 3-(2-iodophenyl)prop-2-enenitrile

3-(2-iodophenyl)prop-2-enenitrile (PubChem CID 5013093) has the molecular formula C9H6IN and a molecular weight of 255.06 g/mol. Its IUPAC name is 3-(2-iodophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-iodophenyl)prop-2-enenitrile
PubChem CID5013093
Molecular FormulaC9H6IN
Molecular Weight255.06 g/mol
Exact Mass254.95
IUPAC Name3-(2-iodophenyl)prop-2-enenitrile
SMILESN#CC=Cc1ccccc1I
InChIInChI=1S/C9H6IN/c10-9-6-2-1-4-8(9)5-3-7-11/h1-6H
InChIKeyGKYCNCYYESLGTD-UHFFFAOYSA-N
XLogP2.83
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.06
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-iodophenyl)prop-2-enenitrile?
The IUPAC name of 3-(2-iodophenyl)prop-2-enenitrile (CID 5013093) is 3-(2-iodophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-iodophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(2-iodophenyl)prop-2-enenitrile is N#CC=Cc1ccccc1I.
What is the InChIKey of 3-(2-iodophenyl)prop-2-enenitrile?
The InChIKey is GKYCNCYYESLGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6IN/c10-9-6-2-1-4-8(9)5-3-7-11/h1-6H.
What are the key properties of 3-(2-iodophenyl)prop-2-enenitrile?
3-(2-iodophenyl)prop-2-enenitrile has a molecular weight of 255.06 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodophenyl)prop-2-enenitrile is sourced from PubChem (CID 5013093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).