(8aS)-8-methylidene-1,2,3,6,7,8a-hexahydroindolizin-5-one

C9H13NO — CID 10942629

IUPAC(8aS)-8-methylidene-1,2,3,6,7,8a-hexahydroindolizin-5-one
SMILESC=C1CCC(=O)N2CCC[C@@H]12
InChIInChI=1S/C9H13NO/c1-7-4-5-9(11)10-6-2-3-8(7)10/h8H,1-6H2/t8-/m0/s1
InChIKeySHPQUECODMGUCY-QMMMGPOBSA-N
MW151.21 g/mol
LogP1.33
Rot. Bonds

About (8aS)-8-methylidene-1,2,3,6,7,8a-hexahydroindolizin-5-one

(8aS)-8-methylidene-1,2,3,6,7,8a-hexahydroindolizin-5-one (PubChem CID 10942629) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (8aS)-8-methylidene-1,2,3,6,7,8a-hexahydroindolizin-5-one.

Molecular Properties

Compound Name(8aS)-8-methylidene-1,2,3,6,7,8a-hexahydroindolizin-5-one
PubChem CID10942629
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(8aS)-8-methylidene-1,2,3,6,7,8a-hexahydroindolizin-5-one
SMILESC=C1CCC(=O)N2CCC[C@@H]12
InChIInChI=1S/C9H13NO/c1-7-4-5-9(11)10-6-2-3-8(7)10/h8H,1-6H2/t8-/m0/s1
InChIKeySHPQUECODMGUCY-QMMMGPOBSA-N
XLogP1.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (8aS)-8-methylidene-1,2,3,6,7,8a-hexahydroindolizin-5-one?
The IUPAC name of (8aS)-8-methylidene-1,2,3,6,7,8a-hexahydroindolizin-5-one (CID 10942629) is (8aS)-8-methylidene-1,2,3,6,7,8a-hexahydroindolizin-5-one.
What is the SMILES notation for (8aS)-8-methylidene-1,2,3,6,7,8a-hexahydroindolizin-5-one?
The canonical SMILES for (8aS)-8-methylidene-1,2,3,6,7,8a-hexahydroindolizin-5-one is C=C1CCC(=O)N2CCC[C@@H]12.
What is the InChIKey of (8aS)-8-methylidene-1,2,3,6,7,8a-hexahydroindolizin-5-one?
The InChIKey is SHPQUECODMGUCY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13NO/c1-7-4-5-9(11)10-6-2-3-8(7)10/h8H,1-6H2/t8-/m0/s1.
What are the key properties of (8aS)-8-methylidene-1,2,3,6,7,8a-hexahydroindolizin-5-one?
(8aS)-8-methylidene-1,2,3,6,7,8a-hexahydroindolizin-5-one has a molecular weight of 151.21 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-8-methylidene-1,2,3,6,7,8a-hexahydroindolizin-5-one is sourced from PubChem (CID 10942629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).