CAS 5450-40-8|3-(2-hydroxyethyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione|2,3-Dihydro-1,3-dioxo-2-(2-hydroxyethyl)-1H-benzo[de]isoquinoline|2-(2-Hydroxyethyl)-1H-benzo[...

General Information

Structure

Molecular Formula

C₁₄H₁₁NO₃

Molecular Mass

241.24204

Exact Mass

241.07389322

Charge

InChI

InChI=1S/C14H11NO3/c16-8-7-15-13(17)10-5-1-3-9-4-2-6-11(12(9)10)14(15)18/h1-6,16H,7-8H2

InChIKey

XKPZHSCHHBRGLY-UHFFFAOYSA-N

Canonic Smiles

OCCn1c(=O)c2cccc3c2c(c1=O)ccc3

Isomeric Smiles

n1(c(=O)c2c3c(c1=O)cccc3ccc2)CCO

Calculated Properties

JChem

Acid pKa

15.553451

H Acceptors

H Donor

LogD (pH = 5.5)

1.2164738

LogD (pH = 7.4)

1.2164738

Log P

1.2164738

Molar Refractivity

66.954

Polarizability

25.934057

Polar Surface Area

57.61

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2-(2-Hydroxyethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione2,3-Dihydro-1,3-dioxo-2-(2-hydroxyethyl)-1H-benzo[de]isoquinoline

IUPAC name

3-(2-hydroxyethyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione 3-(2-hydroxyethyl)-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaene-2,4-dione

IUPAC Traditional name

3-(2-hydroxyethyl)-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione 3-(2-hydroxyethyl)-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaene-2,4-dione

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers