4,12-dimethyl-3-azabicyclo[5.4.1]dodeca-1(11),7,9-trien-2-one

C13H17NO — CID 70807453

IUPAC4,12-dimethyl-3-azabicyclo[5.4.1]dodeca-1(11),7,9-trien-2-one
SMILESCC1CCC2=CC=CC=C(C(=O)N1)C2C
InChIInChI=1S/C13H17NO/c1-9-7-8-11-5-3-4-6-12(10(11)2)13(15)14-9/h3-6,9-10H,7-8H2,1-2H3,(H,14,15)
InChIKeyHOPUMNYDDIUHLN-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.34
Rot. Bonds

About 4,12-dimethyl-3-azabicyclo[5.4.1]dodeca-1(11),7,9-trien-2-one

4,12-dimethyl-3-azabicyclo[5.4.1]dodeca-1(11),7,9-trien-2-one (PubChem CID 70807453) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 4,12-dimethyl-3-azabicyclo[5.4.1]dodeca-1(11),7,9-trien-2-one.

Molecular Properties

Compound Name4,12-dimethyl-3-azabicyclo[5.4.1]dodeca-1(11),7,9-trien-2-one
PubChem CID70807453
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name4,12-dimethyl-3-azabicyclo[5.4.1]dodeca-1(11),7,9-trien-2-one
SMILESCC1CCC2=CC=CC=C(C(=O)N1)C2C
InChIInChI=1S/C13H17NO/c1-9-7-8-11-5-3-4-6-12(10(11)2)13(15)14-9/h3-6,9-10H,7-8H2,1-2H3,(H,14,15)
InChIKeyHOPUMNYDDIUHLN-UHFFFAOYSA-N
XLogP2.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,12-dimethyl-3-azabicyclo[5.4.1]dodeca-1(11),7,9-trien-2-one?
The IUPAC name of 4,12-dimethyl-3-azabicyclo[5.4.1]dodeca-1(11),7,9-trien-2-one (CID 70807453) is 4,12-dimethyl-3-azabicyclo[5.4.1]dodeca-1(11),7,9-trien-2-one.
What is the SMILES notation for 4,12-dimethyl-3-azabicyclo[5.4.1]dodeca-1(11),7,9-trien-2-one?
The canonical SMILES for 4,12-dimethyl-3-azabicyclo[5.4.1]dodeca-1(11),7,9-trien-2-one is CC1CCC2=CC=CC=C(C(=O)N1)C2C.
What is the InChIKey of 4,12-dimethyl-3-azabicyclo[5.4.1]dodeca-1(11),7,9-trien-2-one?
The InChIKey is HOPUMNYDDIUHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-9-7-8-11-5-3-4-6-12(10(11)2)13(15)14-9/h3-6,9-10H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 4,12-dimethyl-3-azabicyclo[5.4.1]dodeca-1(11),7,9-trien-2-one?
4,12-dimethyl-3-azabicyclo[5.4.1]dodeca-1(11),7,9-trien-2-one has a molecular weight of 203.28 g/mol, XLogP of 2.34, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dimethyl-3-azabicyclo[5.4.1]dodeca-1(11),7,9-trien-2-one is sourced from PubChem (CID 70807453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).