2-(2-iodophenyl)propanenitrile

C9H8IN — CID 66855147

IUPAC2-(2-iodophenyl)propanenitrile
SMILESCC(C#N)c1ccccc1I
InChIInChI=1S/C9H8IN/c1-7(6-11)8-4-2-3-5-9(8)10/h2-5,7H,1H3
InChIKeyUUSVXNYPSNBZQP-UHFFFAOYSA-N
MW257.07 g/mol
LogP2.92
Rot. Bonds1

About 2-(2-iodophenyl)propanenitrile

2-(2-iodophenyl)propanenitrile (PubChem CID 66855147) has the molecular formula C9H8IN and a molecular weight of 257.07 g/mol. Its IUPAC name is 2-(2-iodophenyl)propanenitrile.

Molecular Properties

Compound Name2-(2-iodophenyl)propanenitrile
PubChem CID66855147
Molecular FormulaC9H8IN
Molecular Weight257.07 g/mol
Exact Mass256.97
IUPAC Name2-(2-iodophenyl)propanenitrile
SMILESCC(C#N)c1ccccc1I
InChIInChI=1S/C9H8IN/c1-7(6-11)8-4-2-3-5-9(8)10/h2-5,7H,1H3
InChIKeyUUSVXNYPSNBZQP-UHFFFAOYSA-N
XLogP2.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.07
LogP ≤ 52.92
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 2-(2-iodophenyl)propanenitrile?
The IUPAC name of 2-(2-iodophenyl)propanenitrile (CID 66855147) is 2-(2-iodophenyl)propanenitrile.
What is the SMILES notation for 2-(2-iodophenyl)propanenitrile?
The canonical SMILES for 2-(2-iodophenyl)propanenitrile is CC(C#N)c1ccccc1I.
What is the InChIKey of 2-(2-iodophenyl)propanenitrile?
The InChIKey is UUSVXNYPSNBZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN/c1-7(6-11)8-4-2-3-5-9(8)10/h2-5,7H,1H3.
What are the key properties of 2-(2-iodophenyl)propanenitrile?
2-(2-iodophenyl)propanenitrile has a molecular weight of 257.07 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodophenyl)propanenitrile is sourced from PubChem (CID 66855147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).