1-(6-methyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one

C12H19NO — CID 12036865

IUPAC1-(6-methyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one
SMILESCCC(=O)C1=CCC2CCC1N(C)C2
InChIInChI=1S/C12H19NO/c1-3-12(14)10-6-4-9-5-7-11(10)13(2)8-9/h6,9,11H,3-5,7-8H2,1-2H3
InChIKeyROWYHBQZHRRHHU-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.01
Rot. Bonds2

About 1-(6-methyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one

1-(6-methyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one (PubChem CID 12036865) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-(6-methyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(6-methyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one
PubChem CID12036865
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-(6-methyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one
SMILESCCC(=O)C1=CCC2CCC1N(C)C2
InChIInChI=1S/C12H19NO/c1-3-12(14)10-6-4-9-5-7-11(10)13(2)8-9/h6,9,11H,3-5,7-8H2,1-2H3
InChIKeyROWYHBQZHRRHHU-UHFFFAOYSA-N
XLogP2.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one?
The IUPAC name of 1-(6-methyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one (CID 12036865) is 1-(6-methyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one.
What is the SMILES notation for 1-(6-methyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one?
The canonical SMILES for 1-(6-methyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one is CCC(=O)C1=CCC2CCC1N(C)C2.
What is the InChIKey of 1-(6-methyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one?
The InChIKey is ROWYHBQZHRRHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-3-12(14)10-6-4-9-5-7-11(10)13(2)8-9/h6,9,11H,3-5,7-8H2,1-2H3.
What are the key properties of 1-(6-methyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one?
1-(6-methyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one has a molecular weight of 193.29 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one is sourced from PubChem (CID 12036865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).