3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene

C14H14N2O — CID 123630922

IUPAC3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene
SMILESC(#Cc1ccccc1)C1=CC2(CCNC2)ON1
InChIInChI=1S/C14H14N2O/c1-2-4-12(5-3-1)6-7-13-10-14(17-16-13)8-9-15-11-14/h1-5,10,15-16H,8-9,11H2
InChIKeyMKJHIQXDXDLXOV-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.19
Rot. Bonds

About 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene

3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene (PubChem CID 123630922) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene.

Molecular Properties

Compound Name3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene
PubChem CID123630922
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene
SMILESC(#Cc1ccccc1)C1=CC2(CCNC2)ON1
InChIInChI=1S/C14H14N2O/c1-2-4-12(5-3-1)6-7-13-10-14(17-16-13)8-9-15-11-14/h1-5,10,15-16H,8-9,11H2
InChIKeyMKJHIQXDXDLXOV-UHFFFAOYSA-N
XLogP1.19
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2-azaspiro[4.5]dec-3-ene
CID 123806851
3-[2-(4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-en-2-yl)ethynyl]benzonitrile
CID 123825540
3-methyl-N-(3-phenylprop-2-ynyl)pyrrolidin-3-amine
CID 107423580
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
3-[2-(6-methyl-2-pyridinyl)ethynyl]-1,8-dioxa-2-azaspiro[4.5]dec-3-ene
CID 123218156
(3S)-3-phenylpyrrolidine-3-carbonitrile
CID 124673264
imidazolidin-2-ylidenetungsten;tris(2-phenylethynylbenzene)
CID 11967185
1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane
CID 24806214
2-phenyl-2-(2-phenylethynyl)-1-oxaspiro[2.4]heptane
CID 102309455
3-[2-(1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl)ethynyl]phenol
CID 57493842

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene?
The IUPAC name of 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene (CID 123630922) is 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene.
What is the SMILES notation for 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene?
The canonical SMILES for 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene is C(#Cc1ccccc1)C1=CC2(CCNC2)ON1.
What is the InChIKey of 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene?
The InChIKey is MKJHIQXDXDLXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-2-4-12(5-3-1)6-7-13-10-14(17-16-13)8-9-15-11-14/h1-5,10,15-16H,8-9,11H2.
What are the key properties of 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene?
3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene has a molecular weight of 226.28 g/mol, XLogP of 1.19, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene is sourced from PubChem (CID 123630922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).