3,5,6,8a-tetrahydro-2H-indolizin-1-one

C8H11NO — CID 57215494

IUPAC3,5,6,8a-tetrahydro-2H-indolizin-1-one
SMILESO=C1CCN2CCC=CC12
InChIInChI=1S/C8H11NO/c10-8-4-6-9-5-2-1-3-7(8)9/h1,3,7H,2,4-6H2
InChIKeySCBANQKERPEQAC-UHFFFAOYSA-N
MW137.18 g/mol
LogP0.59
Rot. Bonds

About 3,5,6,8a-tetrahydro-2H-indolizin-1-one

3,5,6,8a-tetrahydro-2H-indolizin-1-one (PubChem CID 57215494) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 3,5,6,8a-tetrahydro-2H-indolizin-1-one.

Molecular Properties

Compound Name3,5,6,8a-tetrahydro-2H-indolizin-1-one
PubChem CID57215494
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name3,5,6,8a-tetrahydro-2H-indolizin-1-one
SMILESO=C1CCN2CCC=CC12
InChIInChI=1S/C8H11NO/c10-8-4-6-9-5-2-1-3-7(8)9/h1,3,7H,2,4-6H2
InChIKeySCBANQKERPEQAC-UHFFFAOYSA-N
XLogP0.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.59
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 3,5,6,8a-tetrahydro-2H-indolizin-1-one?
The IUPAC name of 3,5,6,8a-tetrahydro-2H-indolizin-1-one (CID 57215494) is 3,5,6,8a-tetrahydro-2H-indolizin-1-one.
What is the SMILES notation for 3,5,6,8a-tetrahydro-2H-indolizin-1-one?
The canonical SMILES for 3,5,6,8a-tetrahydro-2H-indolizin-1-one is O=C1CCN2CCC=CC12.
What is the InChIKey of 3,5,6,8a-tetrahydro-2H-indolizin-1-one?
The InChIKey is SCBANQKERPEQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c10-8-4-6-9-5-2-1-3-7(8)9/h1,3,7H,2,4-6H2.
What are the key properties of 3,5,6,8a-tetrahydro-2H-indolizin-1-one?
3,5,6,8a-tetrahydro-2H-indolizin-1-one has a molecular weight of 137.18 g/mol, XLogP of 0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,8a-tetrahydro-2H-indolizin-1-one is sourced from PubChem (CID 57215494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).