2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl acetate

C13H13NO4 — CID 54327845

IUPAC2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl acetate
SMILESCC(=O)OCCn1c(O)c2ccccc2cc1=O
InChIInChI=1S/C13H13NO4/c1-9(15)18-7-6-14-12(16)8-10-4-2-3-5-11(10)13(14)17/h2-5,8,17H,6-7H2,1H3
InChIKeyRMALSFJFIZDDLL-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.27
Rot. Bonds3

About 2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl acetate

2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl acetate (PubChem CID 54327845) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl acetate.

Molecular Properties

Compound Name2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl acetate
PubChem CID54327845
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl acetate
SMILESCC(=O)OCCn1c(O)c2ccccc2cc1=O
InChIInChI=1S/C13H13NO4/c1-9(15)18-7-6-14-12(16)8-10-4-2-3-5-11(10)13(14)17/h2-5,8,17H,6-7H2,1H3
InChIKeyRMALSFJFIZDDLL-UHFFFAOYSA-N
XLogP1.27
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-hydroxy-2-pentylisoquinolin-3-one
CID 90765326
1-hydroxy-2-(2-isocyanatoethyl)isoquinolin-3-one
CID 90776050
2-[(2S)-2-amino-3,3-dimethylbutyl]-1-hydroxyisoquinolin-3-one
CID 91387642
1-hydroxy-2-prop-2-enylisoquinolin-3-one
CID 57024926
anthracen-9-ylmethyl acetate
CID 27876
(4-hydroxynaphthalen-2-yl)methyl acetate
CID 150198029
2-[3-(hydroxymethyl)carbazol-9-yl]ethyl acetate
CID 143174420
2-(3-amino-1-oxoisoquinolin-2-yl)ethyl carbamate
CID 83203935
2-(2-oxoquinoxalin-1-yl)ethyl acetate
CID 175088435
2-(2-methyl-4-oxopyrimido[1,2-a]benzimidazol-1-yl)ethyl acetate
CID 17228782
2-naphthalen-1-ylethyl acetate
CID 592920
3-phenanthren-2-yloxypropyl acetate
CID 59456218

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl acetate?
The IUPAC name of 2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl acetate (CID 54327845) is 2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl acetate.
What is the SMILES notation for 2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl acetate?
The canonical SMILES for 2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl acetate is CC(=O)OCCn1c(O)c2ccccc2cc1=O.
What is the InChIKey of 2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl acetate?
The InChIKey is RMALSFJFIZDDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-9(15)18-7-6-14-12(16)8-10-4-2-3-5-11(10)13(14)17/h2-5,8,17H,6-7H2,1H3.
What are the key properties of 2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl acetate?
2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl acetate has a molecular weight of 247.25 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl acetate is sourced from PubChem (CID 54327845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).