3-(4-ethenylphenyl)-2-iodopropanenitrile

C11H10IN — CID 170945008

IUPAC3-(4-ethenylphenyl)-2-iodopropanenitrile
SMILESC=Cc1ccc(CC(I)C#N)cc1
InChIInChI=1S/C11H10IN/c1-2-9-3-5-10(6-4-9)7-11(12)8-13/h2-6,11H,1,7H2
InChIKeyGCWJBJLZBPUERJ-UHFFFAOYSA-N
MW283.11 g/mol
LogP3.20
Rot. Bonds3

About 3-(4-ethenylphenyl)-2-iodopropanenitrile

3-(4-ethenylphenyl)-2-iodopropanenitrile (PubChem CID 170945008) has the molecular formula C11H10IN and a molecular weight of 283.11 g/mol. Its IUPAC name is 3-(4-ethenylphenyl)-2-iodopropanenitrile.

Molecular Properties

Compound Name3-(4-ethenylphenyl)-2-iodopropanenitrile
PubChem CID170945008
Molecular FormulaC11H10IN
Molecular Weight283.11 g/mol
Exact Mass282.99
IUPAC Name3-(4-ethenylphenyl)-2-iodopropanenitrile
SMILESC=Cc1ccc(CC(I)C#N)cc1
InChIInChI=1S/C11H10IN/c1-2-9-3-5-10(6-4-9)7-11(12)8-13/h2-6,11H,1,7H2
InChIKeyGCWJBJLZBPUERJ-UHFFFAOYSA-N
XLogP3.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.11
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethenylphenyl)-2-iodopropanenitrile?
The IUPAC name of 3-(4-ethenylphenyl)-2-iodopropanenitrile (CID 170945008) is 3-(4-ethenylphenyl)-2-iodopropanenitrile.
What is the SMILES notation for 3-(4-ethenylphenyl)-2-iodopropanenitrile?
The canonical SMILES for 3-(4-ethenylphenyl)-2-iodopropanenitrile is C=Cc1ccc(CC(I)C#N)cc1.
What is the InChIKey of 3-(4-ethenylphenyl)-2-iodopropanenitrile?
The InChIKey is GCWJBJLZBPUERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10IN/c1-2-9-3-5-10(6-4-9)7-11(12)8-13/h2-6,11H,1,7H2.
What are the key properties of 3-(4-ethenylphenyl)-2-iodopropanenitrile?
3-(4-ethenylphenyl)-2-iodopropanenitrile has a molecular weight of 283.11 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethenylphenyl)-2-iodopropanenitrile is sourced from PubChem (CID 170945008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).