2,3,4,4,7-pentamethyl-1-azabicyclo[4.2.0]oct-2-en-8-one

C12H19NO — CID 23571971

IUPAC2,3,4,4,7-pentamethyl-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCC1=C(C)C(C)(C)CC2C(C)C(=O)N12
InChIInChI=1S/C12H19NO/c1-7-10-6-12(4,5)8(2)9(3)13(10)11(7)14/h7,10H,6H2,1-5H3
InChIKeyLOGIFNPNCBNMAU-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.56
Rot. Bonds

About 2,3,4,4,7-pentamethyl-1-azabicyclo[4.2.0]oct-2-en-8-one

2,3,4,4,7-pentamethyl-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 23571971) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2,3,4,4,7-pentamethyl-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name2,3,4,4,7-pentamethyl-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID23571971
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2,3,4,4,7-pentamethyl-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCC1=C(C)C(C)(C)CC2C(C)C(=O)N12
InChIInChI=1S/C12H19NO/c1-7-10-6-12(4,5)8(2)9(3)13(10)11(7)14/h7,10H,6H2,1-5H3
InChIKeyLOGIFNPNCBNMAU-UHFFFAOYSA-N
XLogP2.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4,7-pentamethyl-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of 2,3,4,4,7-pentamethyl-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 23571971) is 2,3,4,4,7-pentamethyl-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for 2,3,4,4,7-pentamethyl-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for 2,3,4,4,7-pentamethyl-1-azabicyclo[4.2.0]oct-2-en-8-one is CC1=C(C)C(C)(C)CC2C(C)C(=O)N12.
What is the InChIKey of 2,3,4,4,7-pentamethyl-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is LOGIFNPNCBNMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-7-10-6-12(4,5)8(2)9(3)13(10)11(7)14/h7,10H,6H2,1-5H3.
What are the key properties of 2,3,4,4,7-pentamethyl-1-azabicyclo[4.2.0]oct-2-en-8-one?
2,3,4,4,7-pentamethyl-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 193.29 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4,7-pentamethyl-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 23571971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).