7,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-5,6,12-trien-11-one

C13H15NO2 — CID 102364128

IUPAC7,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-5,6,12-trien-11-one
SMILESCC1=C=C2COCC23C=CC(C1)N(C)C3=O
InChIInChI=1S/C13H15NO2/c1-9-5-10-7-16-8-13(10)4-3-11(6-9)14(2)12(13)15/h3-4,11H,6-8H2,1-2H3
InChIKeyFCRYLWYTBVRCDE-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.28
Rot. Bonds

About 7,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-5,6,12-trien-11-one

7,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-5,6,12-trien-11-one (PubChem CID 102364128) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 7,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-5,6,12-trien-11-one.

Molecular Properties

Compound Name7,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-5,6,12-trien-11-one
PubChem CID102364128
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name7,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-5,6,12-trien-11-one
SMILESCC1=C=C2COCC23C=CC(C1)N(C)C3=O
InChIInChI=1S/C13H15NO2/c1-9-5-10-7-16-8-13(10)4-3-11(6-9)14(2)12(13)15/h3-4,11H,6-8H2,1-2H3
InChIKeyFCRYLWYTBVRCDE-UHFFFAOYSA-N
XLogP1.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.28
H-Bond Donors ≤ 50
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 7,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-5,6,12-trien-11-one?
The IUPAC name of 7,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-5,6,12-trien-11-one (CID 102364128) is 7,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-5,6,12-trien-11-one.
What is the SMILES notation for 7,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-5,6,12-trien-11-one?
The canonical SMILES for 7,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-5,6,12-trien-11-one is CC1=C=C2COCC23C=CC(C1)N(C)C3=O.
What is the InChIKey of 7,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-5,6,12-trien-11-one?
The InChIKey is FCRYLWYTBVRCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9-5-10-7-16-8-13(10)4-3-11(6-9)14(2)12(13)15/h3-4,11H,6-8H2,1-2H3.
What are the key properties of 7,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-5,6,12-trien-11-one?
7,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-5,6,12-trien-11-one has a molecular weight of 217.27 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-dimethyl-3-oxa-10-azatricyclo[7.2.2.01,5]trideca-5,6,12-trien-11-one is sourced from PubChem (CID 102364128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).