(1S,6R)-5-propanoyl-9-azabicyclo[4.2.1]non-4-en-3-one

C11H15NO2 — CID 71419096

IUPAC(1S,6R)-5-propanoyl-9-azabicyclo[4.2.1]non-4-en-3-one
SMILESCCC(=O)C1=CC(=O)C[C@@H]2CC[C@H]1N2
InChIInChI=1S/C11H15NO2/c1-2-11(14)9-6-8(13)5-7-3-4-10(9)12-7/h6-7,10,12H,2-5H2,1H3/t7-,10+/m0/s1
InChIKeyOQSWFCINTWWZIB-OIBJUYFYSA-N
MW193.25 g/mol
LogP0.99
Rot. Bonds2

About (1S,6R)-5-propanoyl-9-azabicyclo[4.2.1]non-4-en-3-one

(1S,6R)-5-propanoyl-9-azabicyclo[4.2.1]non-4-en-3-one (PubChem CID 71419096) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is (1S,6R)-5-propanoyl-9-azabicyclo[4.2.1]non-4-en-3-one.

Molecular Properties

Compound Name(1S,6R)-5-propanoyl-9-azabicyclo[4.2.1]non-4-en-3-one
PubChem CID71419096
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name(1S,6R)-5-propanoyl-9-azabicyclo[4.2.1]non-4-en-3-one
SMILESCCC(=O)C1=CC(=O)C[C@@H]2CC[C@H]1N2
InChIInChI=1S/C11H15NO2/c1-2-11(14)9-6-8(13)5-7-3-4-10(9)12-7/h6-7,10,12H,2-5H2,1H3/t7-,10+/m0/s1
InChIKeyOQSWFCINTWWZIB-OIBJUYFYSA-N
XLogP0.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-5-propanoyl-9-azabicyclo[4.2.1]non-4-en-3-one?
The IUPAC name of (1S,6R)-5-propanoyl-9-azabicyclo[4.2.1]non-4-en-3-one (CID 71419096) is (1S,6R)-5-propanoyl-9-azabicyclo[4.2.1]non-4-en-3-one.
What is the SMILES notation for (1S,6R)-5-propanoyl-9-azabicyclo[4.2.1]non-4-en-3-one?
The canonical SMILES for (1S,6R)-5-propanoyl-9-azabicyclo[4.2.1]non-4-en-3-one is CCC(=O)C1=CC(=O)C[C@@H]2CC[C@H]1N2.
What is the InChIKey of (1S,6R)-5-propanoyl-9-azabicyclo[4.2.1]non-4-en-3-one?
The InChIKey is OQSWFCINTWWZIB-OIBJUYFYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-2-11(14)9-6-8(13)5-7-3-4-10(9)12-7/h6-7,10,12H,2-5H2,1H3/t7-,10+/m0/s1.
What are the key properties of (1S,6R)-5-propanoyl-9-azabicyclo[4.2.1]non-4-en-3-one?
(1S,6R)-5-propanoyl-9-azabicyclo[4.2.1]non-4-en-3-one has a molecular weight of 193.25 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-5-propanoyl-9-azabicyclo[4.2.1]non-4-en-3-one is sourced from PubChem (CID 71419096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).