bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynyl-1-oxa-9-azaspiro[5.5]undec-4-ene

C17H19NO — CID 90122037

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;2-ethynyl-1-oxa-9-azaspiro[5.5]undec-4-ene
SMILESC#CC1CC=CC2(CCNCC2)O1.c1cc2ccc1-2
InChIInChI=1S/C11H15NO.C6H4/c1-2-10-4-3-5-11(13-10)6-8-12-9-7-11;1-2-6-4-3-5(1)6/h1,3,5,10,12H,4,6-9H2;1-4H
InChIKeyYVCNWZFYWJSDLW-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.75
Rot. Bonds

About bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynyl-1-oxa-9-azaspiro[5.5]undec-4-ene

bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynyl-1-oxa-9-azaspiro[5.5]undec-4-ene (PubChem CID 90122037) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynyl-1-oxa-9-azaspiro[5.5]undec-4-ene.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;2-ethynyl-1-oxa-9-azaspiro[5.5]undec-4-ene
PubChem CID90122037
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;2-ethynyl-1-oxa-9-azaspiro[5.5]undec-4-ene
SMILESC#CC1CC=CC2(CCNCC2)O1.c1cc2ccc1-2
InChIInChI=1S/C11H15NO.C6H4/c1-2-10-4-3-5-11(13-10)6-8-12-9-7-11;1-2-6-4-3-5(1)6/h1,3,5,10,12H,4,6-9H2;1-4H
InChIKeyYVCNWZFYWJSDLW-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynyl-1-oxa-9-azaspiro[5.5]undec-4-ene?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynyl-1-oxa-9-azaspiro[5.5]undec-4-ene (CID 90122037) is bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynyl-1-oxa-9-azaspiro[5.5]undec-4-ene.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynyl-1-oxa-9-azaspiro[5.5]undec-4-ene?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynyl-1-oxa-9-azaspiro[5.5]undec-4-ene is C#CC1CC=CC2(CCNCC2)O1.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynyl-1-oxa-9-azaspiro[5.5]undec-4-ene?
The InChIKey is YVCNWZFYWJSDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO.C6H4/c1-2-10-4-3-5-11(13-10)6-8-12-9-7-11;1-2-6-4-3-5(1)6/h1,3,5,10,12H,4,6-9H2;1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynyl-1-oxa-9-azaspiro[5.5]undec-4-ene?
bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynyl-1-oxa-9-azaspiro[5.5]undec-4-ene has a molecular weight of 253.34 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynyl-1-oxa-9-azaspiro[5.5]undec-4-ene is sourced from PubChem (CID 90122037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).