1-methyl-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione

C9H13NO2 — CID 151645109

IUPAC1-methyl-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione
SMILESCC1CCN2C(=O)CC(=O)CC12
InChIInChI=1S/C9H13NO2/c1-6-2-3-10-8(6)4-7(11)5-9(10)12/h6,8H,2-5H2,1H3
InChIKeyQTISBYRXTDGMDA-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.59
Rot. Bonds

About 1-methyl-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione

1-methyl-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione (PubChem CID 151645109) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-methyl-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione.

Molecular Properties

Compound Name1-methyl-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione
PubChem CID151645109
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-methyl-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione
SMILESCC1CCN2C(=O)CC(=O)CC12
InChIInChI=1S/C9H13NO2/c1-6-2-3-10-8(6)4-7(11)5-9(10)12/h6,8H,2-5H2,1H3
InChIKeyQTISBYRXTDGMDA-UHFFFAOYSA-N
XLogP0.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(7S,8S)-7-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 10606815
1-(1,3-dimethylpiperidin-4-yl)pyrrolidine-2,4-dione
CID 114504190
(8S,8aR)-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 127256799
(7R,8R)-7-propan-2-yl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 45096358
2-methyl-1-(2-methylcyclopentyl)piperidin-4-one
CID 63281253
4-methyl-3-(3-methylpyrrolidin-1-yl)cyclohexan-1-one
CID 165492170
1-(2-methylcyclohexyl)piperazin-2-one
CID 64566824
1-cyclooctylpyrrolidine-2,4-dione
CID 79516413
(2S,7S,8R)-7-methyl-2-tri(propan-2-yl)silyloxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 101192240
1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3702529
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pyrrolidine-2,4-dione
CID 79515406
tert-butyl 2-cyclohexyl-4,6-dioxopiperidine-1-carboxylate
CID 90871417

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione?
The IUPAC name of 1-methyl-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione (CID 151645109) is 1-methyl-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione.
What is the SMILES notation for 1-methyl-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione?
The canonical SMILES for 1-methyl-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione is CC1CCN2C(=O)CC(=O)CC12.
What is the InChIKey of 1-methyl-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione?
The InChIKey is QTISBYRXTDGMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6-2-3-10-8(6)4-7(11)5-9(10)12/h6,8H,2-5H2,1H3.
What are the key properties of 1-methyl-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione?
1-methyl-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione has a molecular weight of 167.21 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 1-methyl-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione is sourced from PubChem (CID 151645109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).