4-[(E)-2-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]benzonitrile

C15H13NO2 — CID 15086689

IUPAC4-[(E)-2-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]benzonitrile
SMILESCC1(C)OC(/C=C/c2ccc(C#N)cc2)=CC1=O
InChIInChI=1S/C15H13NO2/c1-15(2)14(17)9-13(18-15)8-7-11-3-5-12(10-16)6-4-11/h3-9H,1-2H3/b8-7+
InChIKeyNMWRHECJRIEAQX-BQYQJAHWSA-N
MW239.27 g/mol
LogP2.83
Rot. Bonds2

About 4-[(E)-2-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]benzonitrile

4-[(E)-2-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]benzonitrile (PubChem CID 15086689) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-[(E)-2-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]benzonitrile
PubChem CID15086689
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name4-[(E)-2-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]benzonitrile
SMILESCC1(C)OC(/C=C/c2ccc(C#N)cc2)=CC1=O
InChIInChI=1S/C15H13NO2/c1-15(2)14(17)9-13(18-15)8-7-11-3-5-12(10-16)6-4-11/h3-9H,1-2H3/b8-7+
InChIKeyNMWRHECJRIEAQX-BQYQJAHWSA-N
XLogP2.83
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]benzonitrile (CID 15086689) is 4-[(E)-2-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]benzonitrile is CC1(C)OC(/C=C/c2ccc(C#N)cc2)=CC1=O.
What is the InChIKey of 4-[(E)-2-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]benzonitrile?
The InChIKey is NMWRHECJRIEAQX-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H13NO2/c1-15(2)14(17)9-13(18-15)8-7-11-3-5-12(10-16)6-4-11/h3-9H,1-2H3/b8-7+.
What are the key properties of 4-[(E)-2-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]benzonitrile?
4-[(E)-2-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]benzonitrile has a molecular weight of 239.27 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]benzonitrile is sourced from PubChem (CID 15086689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).