4-(8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)benzonitrile

C15H15NO3 — CID 162420534

IUPAC4-(8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)benzonitrile
SMILESN#Cc1ccc(C2CC3(CCC2=O)OCCO3)cc1
InChIInChI=1S/C15H15NO3/c16-10-11-1-3-12(4-2-11)13-9-15(6-5-14(13)17)18-7-8-19-15/h1-4,13H,5-9H2
InChIKeyXJVXFSUDDPWALL-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.14
Rot. Bonds1

About 4-(8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)benzonitrile

4-(8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)benzonitrile (PubChem CID 162420534) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-(8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)benzonitrile.

Molecular Properties

Compound Name4-(8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)benzonitrile
PubChem CID162420534
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name4-(8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)benzonitrile
SMILESN#Cc1ccc(C2CC3(CCC2=O)OCCO3)cc1
InChIInChI=1S/C15H15NO3/c16-10-11-1-3-12(4-2-11)13-9-15(6-5-14(13)17)18-7-8-19-15/h1-4,13H,5-9H2
InChIKeyXJVXFSUDDPWALL-UHFFFAOYSA-N
XLogP2.14
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-(4-Fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 66859400
7-Phenyl-1,4-dioxaspiro[4.5]decan-8-one
CID 58075535
4-(3-(1,3-Dioxolan-2-yl)propanoyl)-2-fluorobenzonitrile
CID 25051410
7-[[4-(Trifluoromethyl)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 67129633
(7S)-7-[(E)-3-phenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 138978386
(7R)-7-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 101389246
(7S)-7-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 101389247
(7R)-7-fluoro-7-phenyl-1,4-dioxaspiro[4.5]decan-8-one
CID 101906826
2-(4-Methylbenzoyl)-7,10-dioxadispiro[2.2.4.2]dodecane-1,1-dicarbonitrile
CID 16044321
1-Cyclohexyl-3-(1,3-dioxolan-2-yl)-2-phenylpropan-1-one
CID 12051063
4-(4-(2,2-(Ethylenedioxy)propyl)phenyl)-5-oxo-hexane nitrile
CID 19874508
4-(1,4-Dioxaspiro[4.5]decan-8-YL)benzonitrile
CID 29921334

Frequently Asked Questions

What is the IUPAC name of 4-(8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)benzonitrile?
The IUPAC name of 4-(8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)benzonitrile (CID 162420534) is 4-(8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)benzonitrile.
What is the SMILES notation for 4-(8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)benzonitrile?
The canonical SMILES for 4-(8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)benzonitrile is N#Cc1ccc(C2CC3(CCC2=O)OCCO3)cc1.
What is the InChIKey of 4-(8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)benzonitrile?
The InChIKey is XJVXFSUDDPWALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c16-10-11-1-3-12(4-2-11)13-9-15(6-5-14(13)17)18-7-8-19-15/h1-4,13H,5-9H2.
What are the key properties of 4-(8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)benzonitrile?
4-(8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)benzonitrile has a molecular weight of 257.29 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-oxo-1,4-dioxaspiro[4.5]decan-7-yl)benzonitrile is sourced from PubChem (CID 162420534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).