2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetonitrile

C11H15N3O2 — CID 2578467

IUPAC2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetonitrile
SMILESN#CCN1C(=O)NC2(CCCCCC2)C1=O
InChIInChI=1S/C11H15N3O2/c12-7-8-14-9(15)11(13-10(14)16)5-3-1-2-4-6-11/h1-6,8H2,(H,13,16)
InChIKeyFXPOTYOAVUTEPL-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.15
Rot. Bonds1

About 2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetonitrile

2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetonitrile (PubChem CID 2578467) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetonitrile
PubChem CID2578467
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetonitrile
SMILESN#CCN1C(=O)NC2(CCCCCC2)C1=O
InChIInChI=1S/C11H15N3O2/c12-7-8-14-9(15)11(13-10(14)16)5-3-1-2-4-6-11/h1-6,8H2,(H,13,16)
InChIKeyFXPOTYOAVUTEPL-UHFFFAOYSA-N
XLogP1.15
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetonitrile?
The IUPAC name of 2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetonitrile (CID 2578467) is 2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetonitrile.
What is the SMILES notation for 2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetonitrile?
The canonical SMILES for 2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetonitrile is N#CCN1C(=O)NC2(CCCCCC2)C1=O.
What is the InChIKey of 2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetonitrile?
The InChIKey is FXPOTYOAVUTEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c12-7-8-14-9(15)11(13-10(14)16)5-3-1-2-4-6-11/h1-6,8H2,(H,13,16).
What are the key properties of 2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetonitrile?
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetonitrile has a molecular weight of 221.26 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetonitrile is sourced from PubChem (CID 2578467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).