2-(3-iodophenyl)acetonitrile

C8H6IN — CID 2759368

IUPAC2-(3-iodophenyl)acetonitrile
SMILESN#CCc1cccc(I)c1
InChIInChI=1S/C8H6IN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
InChIKeyLVOKGAHCTHNWIL-UHFFFAOYSA-N
MW243.05 g/mol
LogP2.36
Rot. Bonds1

About 2-(3-iodophenyl)acetonitrile

2-(3-iodophenyl)acetonitrile (PubChem CID 2759368) has the molecular formula C8H6IN and a molecular weight of 243.05 g/mol. Its IUPAC name is 2-(3-iodophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-iodophenyl)acetonitrile
PubChem CID2759368
Molecular FormulaC8H6IN
Molecular Weight243.05 g/mol
Exact Mass242.95
IUPAC Name2-(3-iodophenyl)acetonitrile
SMILESN#CCc1cccc(I)c1
InChIInChI=1S/C8H6IN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
InChIKeyLVOKGAHCTHNWIL-UHFFFAOYSA-N
XLogP2.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.05
LogP ≤ 52.36
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-(3-iodophenyl)acetonitrile?
The IUPAC name of 2-(3-iodophenyl)acetonitrile (CID 2759368) is 2-(3-iodophenyl)acetonitrile.
What is the SMILES notation for 2-(3-iodophenyl)acetonitrile?
The canonical SMILES for 2-(3-iodophenyl)acetonitrile is N#CCc1cccc(I)c1.
What is the InChIKey of 2-(3-iodophenyl)acetonitrile?
The InChIKey is LVOKGAHCTHNWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6IN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2.
What are the key properties of 2-(3-iodophenyl)acetonitrile?
2-(3-iodophenyl)acetonitrile has a molecular weight of 243.05 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodophenyl)acetonitrile is sourced from PubChem (CID 2759368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).