2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)propanenitrile

C13H18N2O2 — CID 54904488

IUPAC2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)propanenitrile
SMILESCC(C#N)N1C(=O)CC2(CCCCCC2)C1=O
InChIInChI=1S/C13H18N2O2/c1-10(9-14)15-11(16)8-13(12(15)17)6-4-2-3-5-7-13/h10H,2-8H2,1H3
InChIKeyZUSROVIOKFSNKM-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.00
Rot. Bonds1

About 2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)propanenitrile

2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)propanenitrile (PubChem CID 54904488) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)propanenitrile.

Molecular Properties

Compound Name2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)propanenitrile
PubChem CID54904488
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)propanenitrile
SMILESCC(C#N)N1C(=O)CC2(CCCCCC2)C1=O
InChIInChI=1S/C13H18N2O2/c1-10(9-14)15-11(16)8-13(12(15)17)6-4-2-3-5-7-13/h10H,2-8H2,1H3
InChIKeyZUSROVIOKFSNKM-UHFFFAOYSA-N
XLogP2.00
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)propanenitrile?
The IUPAC name of 2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)propanenitrile (CID 54904488) is 2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)propanenitrile.
What is the SMILES notation for 2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)propanenitrile?
The canonical SMILES for 2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)propanenitrile is CC(C#N)N1C(=O)CC2(CCCCCC2)C1=O.
What is the InChIKey of 2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)propanenitrile?
The InChIKey is ZUSROVIOKFSNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10(9-14)15-11(16)8-13(12(15)17)6-4-2-3-5-7-13/h10H,2-8H2,1H3.
What are the key properties of 2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)propanenitrile?
2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)propanenitrile has a molecular weight of 234.30 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)propanenitrile is sourced from PubChem (CID 54904488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).