1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide

C13H15NO2 — CID 69053192

IUPAC1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide
SMILESCC12CCC(C)(O1)c1c(C(N)=O)cccc12
InChIInChI=1S/C13H15NO2/c1-12-6-7-13(2,16-12)10-8(11(14)15)4-3-5-9(10)12/h3-5H,6-7H2,1-2H3,(H2,14,15)
InChIKeyKYOUXGNYLHZING-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.04
Rot. Bonds1

About 1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide

1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide (PubChem CID 69053192) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide.

Molecular Properties

Compound Name1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide
PubChem CID69053192
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide
SMILESCC12CCC(C)(O1)c1c(C(N)=O)cccc12
InChIInChI=1S/C13H15NO2/c1-12-6-7-13(2,16-12)10-8(11(14)15)4-3-5-9(10)12/h3-5H,6-7H2,1-2H3,(H2,14,15)
InChIKeyKYOUXGNYLHZING-UHFFFAOYSA-N
XLogP2.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide?
The IUPAC name of 1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide (CID 69053192) is 1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide.
What is the SMILES notation for 1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide?
The canonical SMILES for 1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide is CC12CCC(C)(O1)c1c(C(N)=O)cccc12.
What is the InChIKey of 1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide?
The InChIKey is KYOUXGNYLHZING-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-12-6-7-13(2,16-12)10-8(11(14)15)4-3-5-9(10)12/h3-5H,6-7H2,1-2H3,(H2,14,15).
What are the key properties of 1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide?
1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide has a molecular weight of 217.27 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide is sourced from PubChem (CID 69053192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).