4-[(E)-2-[2-(1,3-dioxoisoindol-2-yl)phenyl]ethenyl]benzonitrile

C23H14N2O2 — CID 122192266

IUPAC4-[(E)-2-[2-(1,3-dioxoisoindol-2-yl)phenyl]ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H14N2O2/c24-15-17-11-9-16(10-12-17)13-14-18-5-1-4-8-21(18)25-22(26)19-6-2-3-7-20(19)23(25)27/h1-14H/b14-13+
InChIKeyQRRHIDZEDDNRNY-BUHFOSPRSA-N
MW350.38 g/mol
LogP4.53
Rot. Bonds3

About 4-[(E)-2-[2-(1,3-dioxoisoindol-2-yl)phenyl]ethenyl]benzonitrile

4-[(E)-2-[2-(1,3-dioxoisoindol-2-yl)phenyl]ethenyl]benzonitrile (PubChem CID 122192266) has the molecular formula C23H14N2O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-[(E)-2-[2-(1,3-dioxoisoindol-2-yl)phenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-[2-(1,3-dioxoisoindol-2-yl)phenyl]ethenyl]benzonitrile
PubChem CID122192266
Molecular FormulaC23H14N2O2
Molecular Weight350.38 g/mol
Exact Mass350.11
IUPAC Name4-[(E)-2-[2-(1,3-dioxoisoindol-2-yl)phenyl]ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H14N2O2/c24-15-17-11-9-16(10-12-17)13-14-18-5-1-4-8-21(18)25-22(26)19-6-2-3-7-20(19)23(25)27/h1-14H/b14-13+
InChIKeyQRRHIDZEDDNRNY-BUHFOSPRSA-N
XLogP4.53
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-(1,3-dioxoisoindol-2-yl)phenyl]ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-[2-(1,3-dioxoisoindol-2-yl)phenyl]ethenyl]benzonitrile (CID 122192266) is 4-[(E)-2-[2-(1,3-dioxoisoindol-2-yl)phenyl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-[2-(1,3-dioxoisoindol-2-yl)phenyl]ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-[2-(1,3-dioxoisoindol-2-yl)phenyl]ethenyl]benzonitrile is N#Cc1ccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-[(E)-2-[2-(1,3-dioxoisoindol-2-yl)phenyl]ethenyl]benzonitrile?
The InChIKey is QRRHIDZEDDNRNY-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H14N2O2/c24-15-17-11-9-16(10-12-17)13-14-18-5-1-4-8-21(18)25-22(26)19-6-2-3-7-20(19)23(25)27/h1-14H/b14-13+.
What are the key properties of 4-[(E)-2-[2-(1,3-dioxoisoindol-2-yl)phenyl]ethenyl]benzonitrile?
4-[(E)-2-[2-(1,3-dioxoisoindol-2-yl)phenyl]ethenyl]benzonitrile has a molecular weight of 350.38 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2-(1,3-dioxoisoindol-2-yl)phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 122192266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).