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

C14H20N2O2 — CID 61122730

IUPAC2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)butanenitrile
SMILESCCC(C#N)N1C(=O)CC2(CCCCCC2)C1=O
InChIInChI=1S/C14H20N2O2/c1-2-11(10-15)16-12(17)9-14(13(16)18)7-5-3-4-6-8-14/h11H,2-9H2,1H3
InChIKeyZKDXBKHVEFMDHX-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.39
Rot. Bonds2

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

2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)butanenitrile (PubChem CID 61122730) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)butanenitrile.

Molecular Properties

Compound Name2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)butanenitrile
PubChem CID61122730
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)butanenitrile
SMILESCCC(C#N)N1C(=O)CC2(CCCCCC2)C1=O
InChIInChI=1S/C14H20N2O2/c1-2-11(10-15)16-12(17)9-14(13(16)18)7-5-3-4-6-8-14/h11H,2-9H2,1H3
InChIKeyZKDXBKHVEFMDHX-UHFFFAOYSA-N
XLogP2.39
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.39
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)butanenitrile?
The IUPAC name of 2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)butanenitrile (CID 61122730) is 2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)butanenitrile.
What is the SMILES notation for 2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)butanenitrile?
The canonical SMILES for 2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)butanenitrile is CCC(C#N)N1C(=O)CC2(CCCCCC2)C1=O.
What is the InChIKey of 2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)butanenitrile?
The InChIKey is ZKDXBKHVEFMDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-2-11(10-15)16-12(17)9-14(13(16)18)7-5-3-4-6-8-14/h11H,2-9H2,1H3.
What are the key properties of 2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)butanenitrile?
2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)butanenitrile has a molecular weight of 248.33 g/mol, XLogP of 2.39, 2 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)butanenitrile is sourced from PubChem (CID 61122730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).