3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene

C13H11NO — CID 46227545

IUPAC3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene
SMILESCC1=Cc2nc(C)cc3cccc(c23)O1
InChIInChI=1S/C13H11NO/c1-8-6-10-4-3-5-12-13(10)11(14-8)7-9(2)15-12/h3-7H,1-2H3
InChIKeyZGXKVKZNBGKVLU-UHFFFAOYSA-N
MW197.24 g/mol
LogP3.30
Rot. Bonds

About 3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene

3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene (PubChem CID 46227545) has the molecular formula C13H11NO and a molecular weight of 197.24 g/mol. Its IUPAC name is 3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene.

Molecular Properties

Compound Name3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene
PubChem CID46227545
Molecular FormulaC13H11NO
Molecular Weight197.24 g/mol
Exact Mass197.08
IUPAC Name3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene
SMILESCC1=Cc2nc(C)cc3cccc(c23)O1
InChIInChI=1S/C13H11NO/c1-8-6-10-4-3-5-12-13(10)11(14-8)7-9(2)15-12/h3-7H,1-2H3
InChIKeyZGXKVKZNBGKVLU-UHFFFAOYSA-N
XLogP3.30
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene?
The IUPAC name of 3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene (CID 46227545) is 3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene.
What is the SMILES notation for 3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene?
The canonical SMILES for 3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene is CC1=Cc2nc(C)cc3cccc(c23)O1.
What is the InChIKey of 3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene?
The InChIKey is ZGXKVKZNBGKVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO/c1-8-6-10-4-3-5-12-13(10)11(14-8)7-9(2)15-12/h3-7H,1-2H3.
What are the key properties of 3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene?
3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene has a molecular weight of 197.24 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene is sourced from PubChem (CID 46227545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).