3-(2-ethyl-5-iodophenyl)propanenitrile

C11H12IN — CID 131168201

IUPAC3-(2-ethyl-5-iodophenyl)propanenitrile
SMILESCCc1ccc(I)cc1CCC#N
InChIInChI=1S/C11H12IN/c1-2-9-5-6-11(12)8-10(9)4-3-7-13/h5-6,8H,2-4H2,1H3
InChIKeyUTKZMZUQZBRHOK-UHFFFAOYSA-N
MW285.13 g/mol
LogP3.31
Rot. Bonds3

About 3-(2-ethyl-5-iodophenyl)propanenitrile

3-(2-ethyl-5-iodophenyl)propanenitrile (PubChem CID 131168201) has the molecular formula C11H12IN and a molecular weight of 285.13 g/mol. Its IUPAC name is 3-(2-ethyl-5-iodophenyl)propanenitrile.

Molecular Properties

Compound Name3-(2-ethyl-5-iodophenyl)propanenitrile
PubChem CID131168201
Molecular FormulaC11H12IN
Molecular Weight285.13 g/mol
Exact Mass285.00
IUPAC Name3-(2-ethyl-5-iodophenyl)propanenitrile
SMILESCCc1ccc(I)cc1CCC#N
InChIInChI=1S/C11H12IN/c1-2-9-5-6-11(12)8-10(9)4-3-7-13/h5-6,8H,2-4H2,1H3
InChIKeyUTKZMZUQZBRHOK-UHFFFAOYSA-N
XLogP3.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-5-iodophenyl)propanenitrile?
The IUPAC name of 3-(2-ethyl-5-iodophenyl)propanenitrile (CID 131168201) is 3-(2-ethyl-5-iodophenyl)propanenitrile.
What is the SMILES notation for 3-(2-ethyl-5-iodophenyl)propanenitrile?
The canonical SMILES for 3-(2-ethyl-5-iodophenyl)propanenitrile is CCc1ccc(I)cc1CCC#N.
What is the InChIKey of 3-(2-ethyl-5-iodophenyl)propanenitrile?
The InChIKey is UTKZMZUQZBRHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN/c1-2-9-5-6-11(12)8-10(9)4-3-7-13/h5-6,8H,2-4H2,1H3.
What are the key properties of 3-(2-ethyl-5-iodophenyl)propanenitrile?
3-(2-ethyl-5-iodophenyl)propanenitrile has a molecular weight of 285.13 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-5-iodophenyl)propanenitrile is sourced from PubChem (CID 131168201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).