(1R,8R)-9,12-dimethyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-10-one

C13H13NO — CID 98478513

IUPAC(1R,8R)-9,12-dimethyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-10-one
SMILESCC1=C[C@H]2C(=O)N(C)[C@H]1c1ccccc12
InChIInChI=1S/C13H13NO/c1-8-7-11-9-5-3-4-6-10(9)12(8)14(2)13(11)15/h3-7,11-12H,1-2H3/t11-,12-/m1/s1
InChIKeyFJNKRZASRUTEKU-VXGBXAGGSA-N
MW199.25 g/mol
LogP2.24
Rot. Bonds

About (1R,8R)-9,12-dimethyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-10-one

(1R,8R)-9,12-dimethyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-10-one (PubChem CID 98478513) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is (1R,8R)-9,12-dimethyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-10-one.

Molecular Properties

Compound Name(1R,8R)-9,12-dimethyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-10-one
PubChem CID98478513
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name(1R,8R)-9,12-dimethyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-10-one
SMILESCC1=C[C@H]2C(=O)N(C)[C@H]1c1ccccc12
InChIInChI=1S/C13H13NO/c1-8-7-11-9-5-3-4-6-10(9)12(8)14(2)13(11)15/h3-7,11-12H,1-2H3/t11-,12-/m1/s1
InChIKeyFJNKRZASRUTEKU-VXGBXAGGSA-N
XLogP2.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1R,8R)-9,12-dimethyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-10-one?
The IUPAC name of (1R,8R)-9,12-dimethyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-10-one (CID 98478513) is (1R,8R)-9,12-dimethyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-10-one.
What is the SMILES notation for (1R,8R)-9,12-dimethyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-10-one?
The canonical SMILES for (1R,8R)-9,12-dimethyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-10-one is CC1=C[C@H]2C(=O)N(C)[C@H]1c1ccccc12.
What is the InChIKey of (1R,8R)-9,12-dimethyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-10-one?
The InChIKey is FJNKRZASRUTEKU-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H13NO/c1-8-7-11-9-5-3-4-6-10(9)12(8)14(2)13(11)15/h3-7,11-12H,1-2H3/t11-,12-/m1/s1.
What are the key properties of (1R,8R)-9,12-dimethyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-10-one?
(1R,8R)-9,12-dimethyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-10-one has a molecular weight of 199.25 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R)-9,12-dimethyl-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-10-one is sourced from PubChem (CID 98478513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).