6-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one

C13H15NO — CID 139438691

IUPAC6-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one
SMILESCC1CC=C2CCCn3c2c1ccc3=O
InChIInChI=1S/C13H15NO/c1-9-4-5-10-3-2-8-14-12(15)7-6-11(9)13(10)14/h5-7,9H,2-4,8H2,1H3
InChIKeyPADJAFBBCYIXOI-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.53
Rot. Bonds

About 6-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one

6-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one (PubChem CID 139438691) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 6-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one.

Molecular Properties

Compound Name6-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one
PubChem CID139438691
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name6-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one
SMILESCC1CC=C2CCCn3c2c1ccc3=O
InChIInChI=1S/C13H15NO/c1-9-4-5-10-3-2-8-14-12(15)7-6-11(9)13(10)14/h5-7,9H,2-4,8H2,1H3
InChIKeyPADJAFBBCYIXOI-UHFFFAOYSA-N
XLogP2.53
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one?
The IUPAC name of 6-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one (CID 139438691) is 6-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one.
What is the SMILES notation for 6-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one?
The canonical SMILES for 6-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one is CC1CC=C2CCCn3c2c1ccc3=O.
What is the InChIKey of 6-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one?
The InChIKey is PADJAFBBCYIXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-9-4-5-10-3-2-8-14-12(15)7-6-11(9)13(10)14/h5-7,9H,2-4,8H2,1H3.
What are the key properties of 6-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one?
6-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one has a molecular weight of 201.27 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),8-trien-2-one is sourced from PubChem (CID 139438691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).