4-[(E)-1-cyano-2-(5-iodofuran-2-yl)ethenyl]benzonitrile

C14H7IN2O — CID 2231926

IUPAC4-[(E)-1-cyano-2-(5-iodofuran-2-yl)ethenyl]benzonitrile
SMILESN#C/C(=C/c1ccc(I)o1)c1ccc(C#N)cc1
InChIInChI=1S/C14H7IN2O/c15-14-6-5-13(18-14)7-12(9-17)11-3-1-10(8-16)2-4-11/h1-7H/b12-7-
InChIKeyPARXMZOWGDILLR-GHXNOFRVSA-N
MW346.13 g/mol
LogP3.82
Rot. Bonds2

About 4-[(E)-1-cyano-2-(5-iodofuran-2-yl)ethenyl]benzonitrile

4-[(E)-1-cyano-2-(5-iodofuran-2-yl)ethenyl]benzonitrile (PubChem CID 2231926) has the molecular formula C14H7IN2O and a molecular weight of 346.13 g/mol. Its IUPAC name is 4-[(E)-1-cyano-2-(5-iodofuran-2-yl)ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-1-cyano-2-(5-iodofuran-2-yl)ethenyl]benzonitrile
PubChem CID2231926
Molecular FormulaC14H7IN2O
Molecular Weight346.13 g/mol
Exact Mass345.96
IUPAC Name4-[(E)-1-cyano-2-(5-iodofuran-2-yl)ethenyl]benzonitrile
SMILESN#C/C(=C/c1ccc(I)o1)c1ccc(C#N)cc1
InChIInChI=1S/C14H7IN2O/c15-14-6-5-13(18-14)7-12(9-17)11-3-1-10(8-16)2-4-11/h1-7H/b12-7-
InChIKeyPARXMZOWGDILLR-GHXNOFRVSA-N
XLogP3.82
TPSA60.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.13
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-cyano-2-(5-iodofuran-2-yl)ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-1-cyano-2-(5-iodofuran-2-yl)ethenyl]benzonitrile (CID 2231926) is 4-[(E)-1-cyano-2-(5-iodofuran-2-yl)ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-1-cyano-2-(5-iodofuran-2-yl)ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-1-cyano-2-(5-iodofuran-2-yl)ethenyl]benzonitrile is N#C/C(=C/c1ccc(I)o1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(E)-1-cyano-2-(5-iodofuran-2-yl)ethenyl]benzonitrile?
The InChIKey is PARXMZOWGDILLR-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H7IN2O/c15-14-6-5-13(18-14)7-12(9-17)11-3-1-10(8-16)2-4-11/h1-7H/b12-7-.
What are the key properties of 4-[(E)-1-cyano-2-(5-iodofuran-2-yl)ethenyl]benzonitrile?
4-[(E)-1-cyano-2-(5-iodofuran-2-yl)ethenyl]benzonitrile has a molecular weight of 346.13 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-cyano-2-(5-iodofuran-2-yl)ethenyl]benzonitrile is sourced from PubChem (CID 2231926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).