4-[(E)-2-(2-oxobenzo[h]chromen-4-yl)ethenyl]benzonitrile

C22H13NO2 — CID 155526743

IUPAC4-[(E)-2-(2-oxobenzo[h]chromen-4-yl)ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2cc(=O)oc3c2ccc2ccccc23)cc1
InChIInChI=1S/C22H13NO2/c23-14-16-7-5-15(6-8-16)9-10-18-13-21(24)25-22-19-4-2-1-3-17(19)11-12-20(18)22/h1-13H/b10-9+
InChIKeySSYMSCFXSSHCSG-MDZDMXLPSA-N
MW323.35 g/mol
LogP4.99
Rot. Bonds2

About 4-[(E)-2-(2-oxobenzo[h]chromen-4-yl)ethenyl]benzonitrile

4-[(E)-2-(2-oxobenzo[h]chromen-4-yl)ethenyl]benzonitrile (PubChem CID 155526743) has the molecular formula C22H13NO2 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[(E)-2-(2-oxobenzo[h]chromen-4-yl)ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-(2-oxobenzo[h]chromen-4-yl)ethenyl]benzonitrile
PubChem CID155526743
Molecular FormulaC22H13NO2
Molecular Weight323.35 g/mol
Exact Mass323.09
IUPAC Name4-[(E)-2-(2-oxobenzo[h]chromen-4-yl)ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2cc(=O)oc3c2ccc2ccccc23)cc1
InChIInChI=1S/C22H13NO2/c23-14-16-7-5-15(6-8-16)9-10-18-13-21(24)25-22-19-4-2-1-3-17(19)11-12-20(18)22/h1-13H/b10-9+
InChIKeySSYMSCFXSSHCSG-MDZDMXLPSA-N
XLogP4.99
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(2-oxobenzo[h]chromen-4-yl)ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-(2-oxobenzo[h]chromen-4-yl)ethenyl]benzonitrile (CID 155526743) is 4-[(E)-2-(2-oxobenzo[h]chromen-4-yl)ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-(2-oxobenzo[h]chromen-4-yl)ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-(2-oxobenzo[h]chromen-4-yl)ethenyl]benzonitrile is N#Cc1ccc(/C=C/c2cc(=O)oc3c2ccc2ccccc23)cc1.
What is the InChIKey of 4-[(E)-2-(2-oxobenzo[h]chromen-4-yl)ethenyl]benzonitrile?
The InChIKey is SSYMSCFXSSHCSG-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H13NO2/c23-14-16-7-5-15(6-8-16)9-10-18-13-21(24)25-22-19-4-2-1-3-17(19)11-12-20(18)22/h1-13H/b10-9+.
What are the key properties of 4-[(E)-2-(2-oxobenzo[h]chromen-4-yl)ethenyl]benzonitrile?
4-[(E)-2-(2-oxobenzo[h]chromen-4-yl)ethenyl]benzonitrile has a molecular weight of 323.35 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2-oxobenzo[h]chromen-4-yl)ethenyl]benzonitrile is sourced from PubChem (CID 155526743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).