4-[4-(3-oxocyclopentyl)oxyphenyl]benzonitrile

C18H15NO2 — CID 79639113

IUPAC4-[4-(3-oxocyclopentyl)oxyphenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OC3CCC(=O)C3)cc2)cc1
InChIInChI=1S/C18H15NO2/c19-12-13-1-3-14(4-2-13)15-5-8-17(9-6-15)21-18-10-7-16(20)11-18/h1-6,8-9,18H,7,10-11H2
InChIKeyFQRKPPPGBABWHO-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.73
Rot. Bonds3

About 4-[4-(3-oxocyclopentyl)oxyphenyl]benzonitrile

4-[4-(3-oxocyclopentyl)oxyphenyl]benzonitrile (PubChem CID 79639113) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[4-(3-oxocyclopentyl)oxyphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-oxocyclopentyl)oxyphenyl]benzonitrile
PubChem CID79639113
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name4-[4-(3-oxocyclopentyl)oxyphenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OC3CCC(=O)C3)cc2)cc1
InChIInChI=1S/C18H15NO2/c19-12-13-1-3-14(4-2-13)15-5-8-17(9-6-15)21-18-10-7-16(20)11-18/h1-6,8-9,18H,7,10-11H2
InChIKeyFQRKPPPGBABWHO-UHFFFAOYSA-N
XLogP3.73
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-oxocyclopentyl)oxyphenyl]benzonitrile?
The IUPAC name of 4-[4-(3-oxocyclopentyl)oxyphenyl]benzonitrile (CID 79639113) is 4-[4-(3-oxocyclopentyl)oxyphenyl]benzonitrile.
What is the SMILES notation for 4-[4-(3-oxocyclopentyl)oxyphenyl]benzonitrile?
The canonical SMILES for 4-[4-(3-oxocyclopentyl)oxyphenyl]benzonitrile is N#Cc1ccc(-c2ccc(OC3CCC(=O)C3)cc2)cc1.
What is the InChIKey of 4-[4-(3-oxocyclopentyl)oxyphenyl]benzonitrile?
The InChIKey is FQRKPPPGBABWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c19-12-13-1-3-14(4-2-13)15-5-8-17(9-6-15)21-18-10-7-16(20)11-18/h1-6,8-9,18H,7,10-11H2.
What are the key properties of 4-[4-(3-oxocyclopentyl)oxyphenyl]benzonitrile?
4-[4-(3-oxocyclopentyl)oxyphenyl]benzonitrile has a molecular weight of 277.32 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-oxocyclopentyl)oxyphenyl]benzonitrile is sourced from PubChem (CID 79639113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).