7-(2-phenylethynyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene

C13H12N2O — CID 123190160

IUPAC7-(2-phenylethynyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene
SMILESC(#Cc1ccccc1)C1=CC2(CNC2)ON1
InChIInChI=1S/C13H12N2O/c1-2-4-11(5-3-1)6-7-12-8-13(16-15-12)9-14-10-13/h1-5,8,14-15H,9-10H2
InChIKeyXEQQCNRWJDYGOG-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.80
Rot. Bonds

About 7-(2-phenylethynyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene

7-(2-phenylethynyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene (PubChem CID 123190160) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 7-(2-phenylethynyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene.

Molecular Properties

Compound Name7-(2-phenylethynyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene
PubChem CID123190160
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name7-(2-phenylethynyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene
SMILESC(#Cc1ccccc1)C1=CC2(CNC2)ON1
InChIInChI=1S/C13H12N2O/c1-2-4-11(5-3-1)6-7-12-8-13(16-15-12)9-14-10-13/h1-5,8,14-15H,9-10H2
InChIKeyXEQQCNRWJDYGOG-UHFFFAOYSA-N
XLogP0.80
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-phenylethynyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene?
The IUPAC name of 7-(2-phenylethynyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene (CID 123190160) is 7-(2-phenylethynyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene.
What is the SMILES notation for 7-(2-phenylethynyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene?
The canonical SMILES for 7-(2-phenylethynyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene is C(#Cc1ccccc1)C1=CC2(CNC2)ON1.
What is the InChIKey of 7-(2-phenylethynyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene?
The InChIKey is XEQQCNRWJDYGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-2-4-11(5-3-1)6-7-12-8-13(16-15-12)9-14-10-13/h1-5,8,14-15H,9-10H2.
What are the key properties of 7-(2-phenylethynyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene?
7-(2-phenylethynyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene has a molecular weight of 212.25 g/mol, XLogP of 0.80, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-phenylethynyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene is sourced from PubChem (CID 123190160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).