2,2,4,4,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one

C12H19NO — CID 170131125

IUPAC2,2,4,4,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
SMILESCN1C2C=CC1C(C)(C)C(=O)C2(C)C
InChIInChI=1S/C12H19NO/c1-11(2)8-6-7-9(13(8)5)12(3,4)10(11)14/h6-9H,1-5H3
InChIKeyZVTRAMODEOESED-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.86
Rot. Bonds

About 2,2,4,4,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one

2,2,4,4,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 170131125) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2,2,4,4,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name2,2,4,4,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
PubChem CID170131125
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2,2,4,4,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
SMILESCN1C2C=CC1C(C)(C)C(=O)C2(C)C
InChIInChI=1S/C12H19NO/c1-11(2)8-6-7-9(13(8)5)12(3,4)10(11)14/h6-9H,1-5H3
InChIKeyZVTRAMODEOESED-UHFFFAOYSA-N
XLogP1.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2,4,4,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 2,2,4,4,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one (CID 170131125) is 2,2,4,4,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 2,2,4,4,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 2,2,4,4,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one is CN1C2C=CC1C(C)(C)C(=O)C2(C)C.
What is the InChIKey of 2,2,4,4,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is ZVTRAMODEOESED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-11(2)8-6-7-9(13(8)5)12(3,4)10(11)14/h6-9H,1-5H3.
What are the key properties of 2,2,4,4,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
2,2,4,4,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 193.29 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 170131125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).