(8aS)-2-methyl-5,6,8,8a-tetrahydro-3H-indolizin-7-one

C9H13NO — CID 45088312

IUPAC(8aS)-2-methyl-5,6,8,8a-tetrahydro-3H-indolizin-7-one
SMILESCC1=C[C@@H]2CC(=O)CCN2C1
InChIInChI=1S/C9H13NO/c1-7-4-8-5-9(11)2-3-10(8)6-7/h4,8H,2-3,5-6H2,1H3/t8-/m1/s1
InChIKeyJUJKXUKOHCGNQT-MRVPVSSYSA-N
MW151.21 g/mol
LogP0.98
Rot. Bonds

About (8aS)-2-methyl-5,6,8,8a-tetrahydro-3H-indolizin-7-one

(8aS)-2-methyl-5,6,8,8a-tetrahydro-3H-indolizin-7-one (PubChem CID 45088312) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (8aS)-2-methyl-5,6,8,8a-tetrahydro-3H-indolizin-7-one.

Molecular Properties

Compound Name(8aS)-2-methyl-5,6,8,8a-tetrahydro-3H-indolizin-7-one
PubChem CID45088312
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(8aS)-2-methyl-5,6,8,8a-tetrahydro-3H-indolizin-7-one
SMILESCC1=C[C@@H]2CC(=O)CCN2C1
InChIInChI=1S/C9H13NO/c1-7-4-8-5-9(11)2-3-10(8)6-7/h4,8H,2-3,5-6H2,1H3/t8-/m1/s1
InChIKeyJUJKXUKOHCGNQT-MRVPVSSYSA-N
XLogP0.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.98
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 (8aS)-2-methyl-5,6,8,8a-tetrahydro-3H-indolizin-7-one?
The IUPAC name of (8aS)-2-methyl-5,6,8,8a-tetrahydro-3H-indolizin-7-one (CID 45088312) is (8aS)-2-methyl-5,6,8,8a-tetrahydro-3H-indolizin-7-one.
What is the SMILES notation for (8aS)-2-methyl-5,6,8,8a-tetrahydro-3H-indolizin-7-one?
The canonical SMILES for (8aS)-2-methyl-5,6,8,8a-tetrahydro-3H-indolizin-7-one is CC1=C[C@@H]2CC(=O)CCN2C1.
What is the InChIKey of (8aS)-2-methyl-5,6,8,8a-tetrahydro-3H-indolizin-7-one?
The InChIKey is JUJKXUKOHCGNQT-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13NO/c1-7-4-8-5-9(11)2-3-10(8)6-7/h4,8H,2-3,5-6H2,1H3/t8-/m1/s1.
What are the key properties of (8aS)-2-methyl-5,6,8,8a-tetrahydro-3H-indolizin-7-one?
(8aS)-2-methyl-5,6,8,8a-tetrahydro-3H-indolizin-7-one has a molecular weight of 151.21 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-methyl-5,6,8,8a-tetrahydro-3H-indolizin-7-one is sourced from PubChem (CID 45088312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).