3,5-dihydroxy-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one

C12H15NO3 — CID 90960703

IUPAC3,5-dihydroxy-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
SMILESCC1CC2(C)CC(=O)C1c1c(O)[nH]c(O)c12
InChIInChI=1S/C12H15NO3/c1-5-3-12(2)4-6(14)7(5)8-9(12)11(16)13-10(8)15/h5,7,13,15-16H,3-4H2,1-2H3
InChIKeyDMLWOZVVHMAMED-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.78
Rot. Bonds

About 3,5-dihydroxy-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one

3,5-dihydroxy-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one (PubChem CID 90960703) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3,5-dihydroxy-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one.

Molecular Properties

Compound Name3,5-dihydroxy-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
PubChem CID90960703
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3,5-dihydroxy-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
SMILESCC1CC2(C)CC(=O)C1c1c(O)[nH]c(O)c12
InChIInChI=1S/C12H15NO3/c1-5-3-12(2)4-6(14)7(5)8-9(12)11(16)13-10(8)15/h5,7,13,15-16H,3-4H2,1-2H3
InChIKeyDMLWOZVVHMAMED-UHFFFAOYSA-N
XLogP1.78
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The IUPAC name of 3,5-dihydroxy-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one (CID 90960703) is 3,5-dihydroxy-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one.
What is the SMILES notation for 3,5-dihydroxy-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The canonical SMILES for 3,5-dihydroxy-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one is CC1CC2(C)CC(=O)C1c1c(O)[nH]c(O)c12.
What is the InChIKey of 3,5-dihydroxy-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The InChIKey is DMLWOZVVHMAMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-5-3-12(2)4-6(14)7(5)8-9(12)11(16)13-10(8)15/h5,7,13,15-16H,3-4H2,1-2H3.
What are the key properties of 3,5-dihydroxy-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
3,5-dihydroxy-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one has a molecular weight of 221.26 g/mol, XLogP of 1.78, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one is sourced from PubChem (CID 90960703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).