4-[4-(3-oxocyclohexen-1-yl)phenyl]benzonitrile

C19H15NO — CID 102024731

IUPAC4-[4-(3-oxocyclohexen-1-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C3=CC(=O)CCC3)cc2)cc1
InChIInChI=1S/C19H15NO/c20-13-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-2-1-3-19(21)12-18/h4-12H,1-3H2
InChIKeyLWGXPNHUNCHIAI-UHFFFAOYSA-N
MW273.34 g/mol
LogP4.36
Rot. Bonds2

About 4-[4-(3-oxocyclohexen-1-yl)phenyl]benzonitrile

4-[4-(3-oxocyclohexen-1-yl)phenyl]benzonitrile (PubChem CID 102024731) has the molecular formula C19H15NO and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-[4-(3-oxocyclohexen-1-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-oxocyclohexen-1-yl)phenyl]benzonitrile
PubChem CID102024731
Molecular FormulaC19H15NO
Molecular Weight273.34 g/mol
Exact Mass273.12
IUPAC Name4-[4-(3-oxocyclohexen-1-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C3=CC(=O)CCC3)cc2)cc1
InChIInChI=1S/C19H15NO/c20-13-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-2-1-3-19(21)12-18/h4-12H,1-3H2
InChIKeyLWGXPNHUNCHIAI-UHFFFAOYSA-N
XLogP4.36
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-oxocyclohexen-1-yl)phenyl]benzonitrile?
The IUPAC name of 4-[4-(3-oxocyclohexen-1-yl)phenyl]benzonitrile (CID 102024731) is 4-[4-(3-oxocyclohexen-1-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(3-oxocyclohexen-1-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(3-oxocyclohexen-1-yl)phenyl]benzonitrile is N#Cc1ccc(-c2ccc(C3=CC(=O)CCC3)cc2)cc1.
What is the InChIKey of 4-[4-(3-oxocyclohexen-1-yl)phenyl]benzonitrile?
The InChIKey is LWGXPNHUNCHIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO/c20-13-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-2-1-3-19(21)12-18/h4-12H,1-3H2.
What are the key properties of 4-[4-(3-oxocyclohexen-1-yl)phenyl]benzonitrile?
4-[4-(3-oxocyclohexen-1-yl)phenyl]benzonitrile has a molecular weight of 273.34 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-oxocyclohexen-1-yl)phenyl]benzonitrile is sourced from PubChem (CID 102024731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).