2-(6-iodo-1-benzofuran-3-yl)propanenitrile

C11H8INO — CID 67349590

IUPAC2-(6-iodo-1-benzofuran-3-yl)propanenitrile
SMILESCC(C#N)c1coc2cc(I)ccc12
InChIInChI=1S/C11H8INO/c1-7(5-13)10-6-14-11-4-8(12)2-3-9(10)11/h2-4,6-7H,1H3
InChIKeyRCFFAOVDDPHLQP-UHFFFAOYSA-N
MW297.10 g/mol
LogP3.66
Rot. Bonds1

About 2-(6-iodo-1-benzofuran-3-yl)propanenitrile

2-(6-iodo-1-benzofuran-3-yl)propanenitrile (PubChem CID 67349590) has the molecular formula C11H8INO and a molecular weight of 297.10 g/mol. Its IUPAC name is 2-(6-iodo-1-benzofuran-3-yl)propanenitrile.

Molecular Properties

Compound Name2-(6-iodo-1-benzofuran-3-yl)propanenitrile
PubChem CID67349590
Molecular FormulaC11H8INO
Molecular Weight297.10 g/mol
Exact Mass296.97
IUPAC Name2-(6-iodo-1-benzofuran-3-yl)propanenitrile
SMILESCC(C#N)c1coc2cc(I)ccc12
InChIInChI=1S/C11H8INO/c1-7(5-13)10-6-14-11-4-8(12)2-3-9(10)11/h2-4,6-7H,1H3
InChIKeyRCFFAOVDDPHLQP-UHFFFAOYSA-N
XLogP3.66
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.10
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(6-iodo-1-benzofuran-3-yl)propanenitrile?
The IUPAC name of 2-(6-iodo-1-benzofuran-3-yl)propanenitrile (CID 67349590) is 2-(6-iodo-1-benzofuran-3-yl)propanenitrile.
What is the SMILES notation for 2-(6-iodo-1-benzofuran-3-yl)propanenitrile?
The canonical SMILES for 2-(6-iodo-1-benzofuran-3-yl)propanenitrile is CC(C#N)c1coc2cc(I)ccc12.
What is the InChIKey of 2-(6-iodo-1-benzofuran-3-yl)propanenitrile?
The InChIKey is RCFFAOVDDPHLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8INO/c1-7(5-13)10-6-14-11-4-8(12)2-3-9(10)11/h2-4,6-7H,1H3.
What are the key properties of 2-(6-iodo-1-benzofuran-3-yl)propanenitrile?
2-(6-iodo-1-benzofuran-3-yl)propanenitrile has a molecular weight of 297.10 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-iodo-1-benzofuran-3-yl)propanenitrile is sourced from PubChem (CID 67349590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).