(8aS)-6-methyl-1,2,5,8a-tetrahydroindolizine-3,8-dione

C9H11NO2 — CID 45115954

IUPAC(8aS)-6-methyl-1,2,5,8a-tetrahydroindolizine-3,8-dione
SMILESCC1=CC(=O)[C@@H]2CCC(=O)N2C1
InChIInChI=1S/C9H11NO2/c1-6-4-8(11)7-2-3-9(12)10(7)5-6/h4,7H,2-3,5H2,1H3/t7-/m0/s1
InChIKeyYGFVENXNUHJINS-ZETCQYMHSA-N
MW165.19 g/mol
LogP0.51
Rot. Bonds

About (8aS)-6-methyl-1,2,5,8a-tetrahydroindolizine-3,8-dione

(8aS)-6-methyl-1,2,5,8a-tetrahydroindolizine-3,8-dione (PubChem CID 45115954) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is (8aS)-6-methyl-1,2,5,8a-tetrahydroindolizine-3,8-dione.

Molecular Properties

Compound Name(8aS)-6-methyl-1,2,5,8a-tetrahydroindolizine-3,8-dione
PubChem CID45115954
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name(8aS)-6-methyl-1,2,5,8a-tetrahydroindolizine-3,8-dione
SMILESCC1=CC(=O)[C@@H]2CCC(=O)N2C1
InChIInChI=1S/C9H11NO2/c1-6-4-8(11)7-2-3-9(12)10(7)5-6/h4,7H,2-3,5H2,1H3/t7-/m0/s1
InChIKeyYGFVENXNUHJINS-ZETCQYMHSA-N
XLogP0.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8aS)-6-methyl-1,2,5,8a-tetrahydroindolizine-3,8-dione?
The IUPAC name of (8aS)-6-methyl-1,2,5,8a-tetrahydroindolizine-3,8-dione (CID 45115954) is (8aS)-6-methyl-1,2,5,8a-tetrahydroindolizine-3,8-dione.
What is the SMILES notation for (8aS)-6-methyl-1,2,5,8a-tetrahydroindolizine-3,8-dione?
The canonical SMILES for (8aS)-6-methyl-1,2,5,8a-tetrahydroindolizine-3,8-dione is CC1=CC(=O)[C@@H]2CCC(=O)N2C1.
What is the InChIKey of (8aS)-6-methyl-1,2,5,8a-tetrahydroindolizine-3,8-dione?
The InChIKey is YGFVENXNUHJINS-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11NO2/c1-6-4-8(11)7-2-3-9(12)10(7)5-6/h4,7H,2-3,5H2,1H3/t7-/m0/s1.
What are the key properties of (8aS)-6-methyl-1,2,5,8a-tetrahydroindolizine-3,8-dione?
(8aS)-6-methyl-1,2,5,8a-tetrahydroindolizine-3,8-dione has a molecular weight of 165.19 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-6-methyl-1,2,5,8a-tetrahydroindolizine-3,8-dione is sourced from PubChem (CID 45115954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).