(9Z,10aR)-2-methylidene-1,5,6,7,8,10a-hexahydropyrrolo[1,2-a]azocin-3-one

C11H15NO — CID 71763939

IUPAC(9Z,10aR)-2-methylidene-1,5,6,7,8,10a-hexahydropyrrolo[1,2-a]azocin-3-one
SMILESC=C1C[C@@H]2/C=C\CCCCN2C1=O
InChIInChI=1S/C11H15NO/c1-9-8-10-6-4-2-3-5-7-12(10)11(9)13/h4,6,10H,1-3,5,7-8H2/b6-4-/t10-/m0/s1
InChIKeyHCYUMMOHZLXJHK-OAQKJQOQSA-N
MW177.25 g/mol
LogP1.88
Rot. Bonds

About (9Z,10aR)-2-methylidene-1,5,6,7,8,10a-hexahydropyrrolo[1,2-a]azocin-3-one

(9Z,10aR)-2-methylidene-1,5,6,7,8,10a-hexahydropyrrolo[1,2-a]azocin-3-one (PubChem CID 71763939) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is (9Z,10aR)-2-methylidene-1,5,6,7,8,10a-hexahydropyrrolo[1,2-a]azocin-3-one.

Molecular Properties

Compound Name(9Z,10aR)-2-methylidene-1,5,6,7,8,10a-hexahydropyrrolo[1,2-a]azocin-3-one
PubChem CID71763939
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name(9Z,10aR)-2-methylidene-1,5,6,7,8,10a-hexahydropyrrolo[1,2-a]azocin-3-one
SMILESC=C1C[C@@H]2/C=C\CCCCN2C1=O
InChIInChI=1S/C11H15NO/c1-9-8-10-6-4-2-3-5-7-12(10)11(9)13/h4,6,10H,1-3,5,7-8H2/b6-4-/t10-/m0/s1
InChIKeyHCYUMMOHZLXJHK-OAQKJQOQSA-N
XLogP1.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9Z,10aR)-2-methylidene-1,5,6,7,8,10a-hexahydropyrrolo[1,2-a]azocin-3-one?
The IUPAC name of (9Z,10aR)-2-methylidene-1,5,6,7,8,10a-hexahydropyrrolo[1,2-a]azocin-3-one (CID 71763939) is (9Z,10aR)-2-methylidene-1,5,6,7,8,10a-hexahydropyrrolo[1,2-a]azocin-3-one.
What is the SMILES notation for (9Z,10aR)-2-methylidene-1,5,6,7,8,10a-hexahydropyrrolo[1,2-a]azocin-3-one?
The canonical SMILES for (9Z,10aR)-2-methylidene-1,5,6,7,8,10a-hexahydropyrrolo[1,2-a]azocin-3-one is C=C1C[C@@H]2/C=C\CCCCN2C1=O.
What is the InChIKey of (9Z,10aR)-2-methylidene-1,5,6,7,8,10a-hexahydropyrrolo[1,2-a]azocin-3-one?
The InChIKey is HCYUMMOHZLXJHK-OAQKJQOQSA-N. The full InChI is InChI=1S/C11H15NO/c1-9-8-10-6-4-2-3-5-7-12(10)11(9)13/h4,6,10H,1-3,5,7-8H2/b6-4-/t10-/m0/s1.
What are the key properties of (9Z,10aR)-2-methylidene-1,5,6,7,8,10a-hexahydropyrrolo[1,2-a]azocin-3-one?
(9Z,10aR)-2-methylidene-1,5,6,7,8,10a-hexahydropyrrolo[1,2-a]azocin-3-one has a molecular weight of 177.25 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,10aR)-2-methylidene-1,5,6,7,8,10a-hexahydropyrrolo[1,2-a]azocin-3-one is sourced from PubChem (CID 71763939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).