ethene;9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one

C13H13NO2 — CID 22567428

IUPACethene;9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one
SMILESC=C.O=C1COc2cccc3[nH]cc(c23)C1
InChIInChI=1S/C11H9NO2.C2H4/c13-8-4-7-5-12-9-2-1-3-10(11(7)9)14-6-8;1-2/h1-3,5,12H,4,6H2;1-2H2
InChIKeySTFCDBQXYONOSM-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.47
Rot. Bonds

About ethene;9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one

ethene;9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one (PubChem CID 22567428) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethene;9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one.

Molecular Properties

Compound Nameethene;9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one
PubChem CID22567428
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Nameethene;9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one
SMILESC=C.O=C1COc2cccc3[nH]cc(c23)C1
InChIInChI=1S/C11H9NO2.C2H4/c13-8-4-7-5-12-9-2-1-3-10(11(7)9)14-6-8;1-2/h1-3,5,12H,4,6H2;1-2H2
InChIKeySTFCDBQXYONOSM-UHFFFAOYSA-N
XLogP2.47
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one?
The IUPAC name of ethene;9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one (CID 22567428) is ethene;9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one.
What is the SMILES notation for ethene;9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one?
The canonical SMILES for ethene;9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one is C=C.O=C1COc2cccc3[nH]cc(c23)C1.
What is the InChIKey of ethene;9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one?
The InChIKey is STFCDBQXYONOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2.C2H4/c13-8-4-7-5-12-9-2-1-3-10(11(7)9)14-6-8;1-2/h1-3,5,12H,4,6H2;1-2H2.
What are the key properties of ethene;9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one?
ethene;9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one has a molecular weight of 215.25 g/mol, XLogP of 2.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one is sourced from PubChem (CID 22567428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).