5,5,9,9-tetramethyl-2-azabicyclo[5.5.0]dodeca-1,3,6-trien-12-one

C15H21NO — CID 143290234

IUPAC5,5,9,9-tetramethyl-2-azabicyclo[5.5.0]dodeca-1,3,6-trien-12-one
SMILESCC1(C)C=CN=C2C(=O)CCC(C)(C)CC2=C1
InChIInChI=1S/C15H21NO/c1-14(2)6-5-12(17)13-11(9-14)10-15(3,4)7-8-16-13/h7-8,10H,5-6,9H2,1-4H3
InChIKeyCHYKIGACHJUJHP-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.69
Rot. Bonds

About 5,5,9,9-tetramethyl-2-azabicyclo[5.5.0]dodeca-1,3,6-trien-12-one

5,5,9,9-tetramethyl-2-azabicyclo[5.5.0]dodeca-1,3,6-trien-12-one (PubChem CID 143290234) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 5,5,9,9-tetramethyl-2-azabicyclo[5.5.0]dodeca-1,3,6-trien-12-one.

Molecular Properties

Compound Name5,5,9,9-tetramethyl-2-azabicyclo[5.5.0]dodeca-1,3,6-trien-12-one
PubChem CID143290234
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name5,5,9,9-tetramethyl-2-azabicyclo[5.5.0]dodeca-1,3,6-trien-12-one
SMILESCC1(C)C=CN=C2C(=O)CCC(C)(C)CC2=C1
InChIInChI=1S/C15H21NO/c1-14(2)6-5-12(17)13-11(9-14)10-15(3,4)7-8-16-13/h7-8,10H,5-6,9H2,1-4H3
InChIKeyCHYKIGACHJUJHP-UHFFFAOYSA-N
XLogP3.69
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5,9,9-tetramethyl-2-azabicyclo[5.5.0]dodeca-1,3,6-trien-12-one?
The IUPAC name of 5,5,9,9-tetramethyl-2-azabicyclo[5.5.0]dodeca-1,3,6-trien-12-one (CID 143290234) is 5,5,9,9-tetramethyl-2-azabicyclo[5.5.0]dodeca-1,3,6-trien-12-one.
What is the SMILES notation for 5,5,9,9-tetramethyl-2-azabicyclo[5.5.0]dodeca-1,3,6-trien-12-one?
The canonical SMILES for 5,5,9,9-tetramethyl-2-azabicyclo[5.5.0]dodeca-1,3,6-trien-12-one is CC1(C)C=CN=C2C(=O)CCC(C)(C)CC2=C1.
What is the InChIKey of 5,5,9,9-tetramethyl-2-azabicyclo[5.5.0]dodeca-1,3,6-trien-12-one?
The InChIKey is CHYKIGACHJUJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-14(2)6-5-12(17)13-11(9-14)10-15(3,4)7-8-16-13/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of 5,5,9,9-tetramethyl-2-azabicyclo[5.5.0]dodeca-1,3,6-trien-12-one?
5,5,9,9-tetramethyl-2-azabicyclo[5.5.0]dodeca-1,3,6-trien-12-one has a molecular weight of 231.34 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,9,9-tetramethyl-2-azabicyclo[5.5.0]dodeca-1,3,6-trien-12-one is sourced from PubChem (CID 143290234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).