3-(3-hydroxy-3-methylbut-1-ynyl)-6,7-dihydro-5H-indolizin-8-one

C13H15NO2 — CID 44817473

IUPAC3-(3-hydroxy-3-methylbut-1-ynyl)-6,7-dihydro-5H-indolizin-8-one
SMILESCC(C)(O)C#Cc1ccc2n1CCCC2=O
InChIInChI=1S/C13H15NO2/c1-13(2,16)8-7-10-5-6-11-12(15)4-3-9-14(10)11/h5-6,16H,3-4,9H2,1-2H3
InChIKeyHJYZMPUWQJGMEC-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.59
Rot. Bonds

About 3-(3-hydroxy-3-methylbut-1-ynyl)-6,7-dihydro-5H-indolizin-8-one

3-(3-hydroxy-3-methylbut-1-ynyl)-6,7-dihydro-5H-indolizin-8-one (PubChem CID 44817473) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylbut-1-ynyl)-6,7-dihydro-5H-indolizin-8-one.

Molecular Properties

Compound Name3-(3-hydroxy-3-methylbut-1-ynyl)-6,7-dihydro-5H-indolizin-8-one
PubChem CID44817473
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-(3-hydroxy-3-methylbut-1-ynyl)-6,7-dihydro-5H-indolizin-8-one
SMILESCC(C)(O)C#Cc1ccc2n1CCCC2=O
InChIInChI=1S/C13H15NO2/c1-13(2,16)8-7-10-5-6-11-12(15)4-3-9-14(10)11/h5-6,16H,3-4,9H2,1-2H3
InChIKeyHJYZMPUWQJGMEC-UHFFFAOYSA-N
XLogP1.59
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3-methylbut-1-ynyl)-6,7-dihydro-5H-indolizin-8-one?
The IUPAC name of 3-(3-hydroxy-3-methylbut-1-ynyl)-6,7-dihydro-5H-indolizin-8-one (CID 44817473) is 3-(3-hydroxy-3-methylbut-1-ynyl)-6,7-dihydro-5H-indolizin-8-one.
What is the SMILES notation for 3-(3-hydroxy-3-methylbut-1-ynyl)-6,7-dihydro-5H-indolizin-8-one?
The canonical SMILES for 3-(3-hydroxy-3-methylbut-1-ynyl)-6,7-dihydro-5H-indolizin-8-one is CC(C)(O)C#Cc1ccc2n1CCCC2=O.
What is the InChIKey of 3-(3-hydroxy-3-methylbut-1-ynyl)-6,7-dihydro-5H-indolizin-8-one?
The InChIKey is HJYZMPUWQJGMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(2,16)8-7-10-5-6-11-12(15)4-3-9-14(10)11/h5-6,16H,3-4,9H2,1-2H3.
What are the key properties of 3-(3-hydroxy-3-methylbut-1-ynyl)-6,7-dihydro-5H-indolizin-8-one?
3-(3-hydroxy-3-methylbut-1-ynyl)-6,7-dihydro-5H-indolizin-8-one has a molecular weight of 217.27 g/mol, XLogP of 1.59, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-3-methylbut-1-ynyl)-6,7-dihydro-5H-indolizin-8-one is sourced from PubChem (CID 44817473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).