(2S)-2-(4-iodophenyl)propanenitrile

C9H8IN — CID 135394754

IUPAC(2S)-2-(4-iodophenyl)propanenitrile
SMILESC[C@H](C#N)c1ccc(I)cc1
InChIInChI=1S/C9H8IN/c1-7(6-11)8-2-4-9(10)5-3-8/h2-5,7H,1H3/t7-/m1/s1
InChIKeyKKABQAJSCWRXDY-SSDOTTSWSA-N
MW257.07 g/mol
LogP2.92
Rot. Bonds1

About (2S)-2-(4-iodophenyl)propanenitrile

(2S)-2-(4-iodophenyl)propanenitrile (PubChem CID 135394754) has the molecular formula C9H8IN and a molecular weight of 257.07 g/mol. Its IUPAC name is (2S)-2-(4-iodophenyl)propanenitrile.

Molecular Properties

Compound Name(2S)-2-(4-iodophenyl)propanenitrile
PubChem CID135394754
Molecular FormulaC9H8IN
Molecular Weight257.07 g/mol
Exact Mass256.97
IUPAC Name(2S)-2-(4-iodophenyl)propanenitrile
SMILESC[C@H](C#N)c1ccc(I)cc1
InChIInChI=1S/C9H8IN/c1-7(6-11)8-2-4-9(10)5-3-8/h2-5,7H,1H3/t7-/m1/s1
InChIKeyKKABQAJSCWRXDY-SSDOTTSWSA-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 (2S)-2-(4-iodophenyl)propanenitrile?
The IUPAC name of (2S)-2-(4-iodophenyl)propanenitrile (CID 135394754) is (2S)-2-(4-iodophenyl)propanenitrile.
What is the SMILES notation for (2S)-2-(4-iodophenyl)propanenitrile?
The canonical SMILES for (2S)-2-(4-iodophenyl)propanenitrile is C[C@H](C#N)c1ccc(I)cc1.
What is the InChIKey of (2S)-2-(4-iodophenyl)propanenitrile?
The InChIKey is KKABQAJSCWRXDY-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H8IN/c1-7(6-11)8-2-4-9(10)5-3-8/h2-5,7H,1H3/t7-/m1/s1.
What are the key properties of (2S)-2-(4-iodophenyl)propanenitrile?
(2S)-2-(4-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 (2S)-2-(4-iodophenyl)propanenitrile is sourced from PubChem (CID 135394754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).