3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile

C15H14N2O2 — CID 43385996

IUPAC3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile
SMILESN#Cc1cccc(N2C(=O)CC3(CCCC3)C2=O)c1
InChIInChI=1S/C15H14N2O2/c16-10-11-4-3-5-12(8-11)17-13(18)9-15(14(17)19)6-1-2-7-15/h3-5,8H,1-2,6-7,9H2
InChIKeyNJDSXWXOUHAGDK-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.38
Rot. Bonds1

About 3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile

3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile (PubChem CID 43385996) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile
PubChem CID43385996
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile
SMILESN#Cc1cccc(N2C(=O)CC3(CCCC3)C2=O)c1
InChIInChI=1S/C15H14N2O2/c16-10-11-4-3-5-12(8-11)17-13(18)9-15(14(17)19)6-1-2-7-15/h3-5,8H,1-2,6-7,9H2
InChIKeyNJDSXWXOUHAGDK-UHFFFAOYSA-N
XLogP2.38
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile?
The IUPAC name of 3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile (CID 43385996) is 3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile.
What is the SMILES notation for 3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile?
The canonical SMILES for 3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile is N#Cc1cccc(N2C(=O)CC3(CCCC3)C2=O)c1.
What is the InChIKey of 3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile?
The InChIKey is NJDSXWXOUHAGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c16-10-11-4-3-5-12(8-11)17-13(18)9-15(14(17)19)6-1-2-7-15/h3-5,8H,1-2,6-7,9H2.
What are the key properties of 3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile?
3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile has a molecular weight of 254.29 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile is sourced from PubChem (CID 43385996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).