4-prop-2-ynyl-2,4-diazaspiro[5.5]undecane-1,3,5-trione

C12H14N2O3 — CID 112599528

IUPAC4-prop-2-ynyl-2,4-diazaspiro[5.5]undecane-1,3,5-trione
SMILESC#CCN1C(=O)NC(=O)C2(CCCCC2)C1=O
InChIInChI=1S/C12H14N2O3/c1-2-8-14-10(16)12(6-4-3-5-7-12)9(15)13-11(14)17/h1H,3-8H2,(H,13,15,17)
InChIKeyAVVLOHCMGWITML-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.65
Rot. Bonds1

About 4-prop-2-ynyl-2,4-diazaspiro[5.5]undecane-1,3,5-trione

4-prop-2-ynyl-2,4-diazaspiro[5.5]undecane-1,3,5-trione (PubChem CID 112599528) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-prop-2-ynyl-2,4-diazaspiro[5.5]undecane-1,3,5-trione.

Molecular Properties

Compound Name4-prop-2-ynyl-2,4-diazaspiro[5.5]undecane-1,3,5-trione
PubChem CID112599528
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name4-prop-2-ynyl-2,4-diazaspiro[5.5]undecane-1,3,5-trione
SMILESC#CCN1C(=O)NC(=O)C2(CCCCC2)C1=O
InChIInChI=1S/C12H14N2O3/c1-2-8-14-10(16)12(6-4-3-5-7-12)9(15)13-11(14)17/h1H,3-8H2,(H,13,15,17)
InChIKeyAVVLOHCMGWITML-UHFFFAOYSA-N
XLogP0.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-ynyl-2,4-diazaspiro[5.5]undecane-1,3,5-trione?
The IUPAC name of 4-prop-2-ynyl-2,4-diazaspiro[5.5]undecane-1,3,5-trione (CID 112599528) is 4-prop-2-ynyl-2,4-diazaspiro[5.5]undecane-1,3,5-trione.
What is the SMILES notation for 4-prop-2-ynyl-2,4-diazaspiro[5.5]undecane-1,3,5-trione?
The canonical SMILES for 4-prop-2-ynyl-2,4-diazaspiro[5.5]undecane-1,3,5-trione is C#CCN1C(=O)NC(=O)C2(CCCCC2)C1=O.
What is the InChIKey of 4-prop-2-ynyl-2,4-diazaspiro[5.5]undecane-1,3,5-trione?
The InChIKey is AVVLOHCMGWITML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-2-8-14-10(16)12(6-4-3-5-7-12)9(15)13-11(14)17/h1H,3-8H2,(H,13,15,17).
What are the key properties of 4-prop-2-ynyl-2,4-diazaspiro[5.5]undecane-1,3,5-trione?
4-prop-2-ynyl-2,4-diazaspiro[5.5]undecane-1,3,5-trione has a molecular weight of 234.25 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynyl-2,4-diazaspiro[5.5]undecane-1,3,5-trione is sourced from PubChem (CID 112599528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).