3-[(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile

C17H18N2O2 — CID 60976545

IUPAC3-[(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2C(=O)CC3(CCCC3)CC2=O)c1
InChIInChI=1S/C17H18N2O2/c18-11-13-4-3-5-14(8-13)12-19-15(20)9-17(10-16(19)21)6-1-2-7-17/h3-5,8H,1-2,6-7,9-10,12H2
InChIKeyAFMPYLXHOKHPPE-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.77
Rot. Bonds2

About 3-[(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile

3-[(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile (PubChem CID 60976545) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile
PubChem CID60976545
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-[(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2C(=O)CC3(CCCC3)CC2=O)c1
InChIInChI=1S/C17H18N2O2/c18-11-13-4-3-5-14(8-13)12-19-15(20)9-17(10-16(19)21)6-1-2-7-17/h3-5,8H,1-2,6-7,9-10,12H2
InChIKeyAFMPYLXHOKHPPE-UHFFFAOYSA-N
XLogP2.77
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[(3-bromophenyl)methyl]-8-azaspiro[4.5]decane-7,9-dione
CID 60976541
3-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile
CID 62850026
3-[[3-[(3-cyanophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 141236514
3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
CID 66067693
3-[(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile
CID 82148682
3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]benzonitrile
CID 98155460
3-[(4,4-dicyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
CID 60619510
3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile
CID 24699758
3-[[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 7618742
3-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
CID 24693226
3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile
CID 8626667
3-[(spiro[4.5]decan-8-ylamino)methyl]benzonitrile
CID 114817461

Frequently Asked Questions

What is the IUPAC name of 3-[(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile?
The IUPAC name of 3-[(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile (CID 60976545) is 3-[(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile is N#Cc1cccc(CN2C(=O)CC3(CCCC3)CC2=O)c1.
What is the InChIKey of 3-[(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile?
The InChIKey is AFMPYLXHOKHPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c18-11-13-4-3-5-14(8-13)12-19-15(20)9-17(10-16(19)21)6-1-2-7-17/h3-5,8H,1-2,6-7,9-10,12H2.
What are the key properties of 3-[(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile?
3-[(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile has a molecular weight of 282.34 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile is sourced from PubChem (CID 60976545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).