2-(2,3-dihydroxypropyl)-6-hydroxy-3H-benzo[de]isoquinolin-1-one

C15H15NO4 — CID 70241000

IUPAC2-(2,3-dihydroxypropyl)-6-hydroxy-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3c(O)ccc(c23)CN1CC(O)CO
InChIInChI=1S/C15H15NO4/c17-8-10(18)7-16-6-9-4-5-13(19)11-2-1-3-12(14(9)11)15(16)20/h1-5,10,17-19H,6-8H2
InChIKeyYACJRSAKWISKFM-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.85
Rot. Bonds3

About 2-(2,3-dihydroxypropyl)-6-hydroxy-3H-benzo[de]isoquinolin-1-one

2-(2,3-dihydroxypropyl)-6-hydroxy-3H-benzo[de]isoquinolin-1-one (PubChem CID 70241000) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropyl)-6-hydroxy-3H-benzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name2-(2,3-dihydroxypropyl)-6-hydroxy-3H-benzo[de]isoquinolin-1-one
PubChem CID70241000
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name2-(2,3-dihydroxypropyl)-6-hydroxy-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3c(O)ccc(c23)CN1CC(O)CO
InChIInChI=1S/C15H15NO4/c17-8-10(18)7-16-6-9-4-5-13(19)11-2-1-3-12(14(9)11)15(16)20/h1-5,10,17-19H,6-8H2
InChIKeyYACJRSAKWISKFM-UHFFFAOYSA-N
XLogP0.85
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropyl)-6-hydroxy-3H-benzo[de]isoquinolin-1-one?
The IUPAC name of 2-(2,3-dihydroxypropyl)-6-hydroxy-3H-benzo[de]isoquinolin-1-one (CID 70241000) is 2-(2,3-dihydroxypropyl)-6-hydroxy-3H-benzo[de]isoquinolin-1-one.
What is the SMILES notation for 2-(2,3-dihydroxypropyl)-6-hydroxy-3H-benzo[de]isoquinolin-1-one?
The canonical SMILES for 2-(2,3-dihydroxypropyl)-6-hydroxy-3H-benzo[de]isoquinolin-1-one is O=C1c2cccc3c(O)ccc(c23)CN1CC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropyl)-6-hydroxy-3H-benzo[de]isoquinolin-1-one?
The InChIKey is YACJRSAKWISKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c17-8-10(18)7-16-6-9-4-5-13(19)11-2-1-3-12(14(9)11)15(16)20/h1-5,10,17-19H,6-8H2.
What are the key properties of 2-(2,3-dihydroxypropyl)-6-hydroxy-3H-benzo[de]isoquinolin-1-one?
2-(2,3-dihydroxypropyl)-6-hydroxy-3H-benzo[de]isoquinolin-1-one has a molecular weight of 273.29 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropyl)-6-hydroxy-3H-benzo[de]isoquinolin-1-one is sourced from PubChem (CID 70241000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).