7-(3-ethynyl-2-pyridinyl)-5-oxa-7-azaspiro[3.4]octan-6-one

C13H12N2O2 — CID 87399912

IUPAC7-(3-ethynyl-2-pyridinyl)-5-oxa-7-azaspiro[3.4]octan-6-one
SMILESC#Cc1cccnc1N1CC2(CCC2)OC1=O
InChIInChI=1S/C13H12N2O2/c1-2-10-5-3-8-14-11(10)15-9-13(6-4-7-13)17-12(15)16/h1,3,5,8H,4,6-7,9H2
InChIKeyXXVZHFCMABKCNE-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.94
Rot. Bonds1

About 7-(3-ethynyl-2-pyridinyl)-5-oxa-7-azaspiro[3.4]octan-6-one

7-(3-ethynyl-2-pyridinyl)-5-oxa-7-azaspiro[3.4]octan-6-one (PubChem CID 87399912) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 7-(3-ethynyl-2-pyridinyl)-5-oxa-7-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name7-(3-ethynyl-2-pyridinyl)-5-oxa-7-azaspiro[3.4]octan-6-one
PubChem CID87399912
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name7-(3-ethynyl-2-pyridinyl)-5-oxa-7-azaspiro[3.4]octan-6-one
SMILESC#Cc1cccnc1N1CC2(CCC2)OC1=O
InChIInChI=1S/C13H12N2O2/c1-2-10-5-3-8-14-11(10)15-9-13(6-4-7-13)17-12(15)16/h1,3,5,8H,4,6-7,9H2
InChIKeyXXVZHFCMABKCNE-UHFFFAOYSA-N
XLogP1.94
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
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-(3-ethynyl-2-pyridinyl)-5-oxa-7-azaspiro[3.4]octan-6-one?
The IUPAC name of 7-(3-ethynyl-2-pyridinyl)-5-oxa-7-azaspiro[3.4]octan-6-one (CID 87399912) is 7-(3-ethynyl-2-pyridinyl)-5-oxa-7-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 7-(3-ethynyl-2-pyridinyl)-5-oxa-7-azaspiro[3.4]octan-6-one?
The canonical SMILES for 7-(3-ethynyl-2-pyridinyl)-5-oxa-7-azaspiro[3.4]octan-6-one is C#Cc1cccnc1N1CC2(CCC2)OC1=O.
What is the InChIKey of 7-(3-ethynyl-2-pyridinyl)-5-oxa-7-azaspiro[3.4]octan-6-one?
The InChIKey is XXVZHFCMABKCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-10-5-3-8-14-11(10)15-9-13(6-4-7-13)17-12(15)16/h1,3,5,8H,4,6-7,9H2.
What are the key properties of 7-(3-ethynyl-2-pyridinyl)-5-oxa-7-azaspiro[3.4]octan-6-one?
7-(3-ethynyl-2-pyridinyl)-5-oxa-7-azaspiro[3.4]octan-6-one has a molecular weight of 228.25 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethynyl-2-pyridinyl)-5-oxa-7-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 87399912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).