4-[(E)-3-phenylprop-2-enoxy]benzene-1,2-dicarbonitrile

C17H12N2O — CID 57340730

IUPAC4-[(E)-3-phenylprop-2-enoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(OC/C=C/c2ccccc2)cc1C#N
InChIInChI=1S/C17H12N2O/c18-12-15-8-9-17(11-16(15)13-19)20-10-4-7-14-5-2-1-3-6-14/h1-9,11H,10H2/b7-4+
InChIKeyHWZWTQAGSPYDRR-QPJJXVBHSA-N
MW260.30 g/mol
LogP3.52
Rot. Bonds4

About 4-[(E)-3-phenylprop-2-enoxy]benzene-1,2-dicarbonitrile

4-[(E)-3-phenylprop-2-enoxy]benzene-1,2-dicarbonitrile (PubChem CID 57340730) has the molecular formula C17H12N2O and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-[(E)-3-phenylprop-2-enoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(E)-3-phenylprop-2-enoxy]benzene-1,2-dicarbonitrile
PubChem CID57340730
Molecular FormulaC17H12N2O
Molecular Weight260.30 g/mol
Exact Mass260.09
IUPAC Name4-[(E)-3-phenylprop-2-enoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(OC/C=C/c2ccccc2)cc1C#N
InChIInChI=1S/C17H12N2O/c18-12-15-8-9-17(11-16(15)13-19)20-10-4-7-14-5-2-1-3-6-14/h1-9,11H,10H2/b7-4+
InChIKeyHWZWTQAGSPYDRR-QPJJXVBHSA-N
XLogP3.52
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-phenylprop-2-enoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(E)-3-phenylprop-2-enoxy]benzene-1,2-dicarbonitrile (CID 57340730) is 4-[(E)-3-phenylprop-2-enoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(E)-3-phenylprop-2-enoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(E)-3-phenylprop-2-enoxy]benzene-1,2-dicarbonitrile is N#Cc1ccc(OC/C=C/c2ccccc2)cc1C#N.
What is the InChIKey of 4-[(E)-3-phenylprop-2-enoxy]benzene-1,2-dicarbonitrile?
The InChIKey is HWZWTQAGSPYDRR-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H12N2O/c18-12-15-8-9-17(11-16(15)13-19)20-10-4-7-14-5-2-1-3-6-14/h1-9,11H,10H2/b7-4+.
What are the key properties of 4-[(E)-3-phenylprop-2-enoxy]benzene-1,2-dicarbonitrile?
4-[(E)-3-phenylprop-2-enoxy]benzene-1,2-dicarbonitrile has a molecular weight of 260.30 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-phenylprop-2-enoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 57340730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).