CAS 386704-11-6|3-(hydroxymethyl)-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one|3-(hydroxymethyl)-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one|2,3-Dihydro-6-hydrox...

General Information

Structure

Molecular Formula

C₁₃H₁₃NO₂

Molecular Mass

215.24782

Exact Mass

215.09462866

Charge

InChI

InChI=1S/C13H13NO2/c15-8-11-7-10-4-1-3-9-5-2-6-14(12(9)10)13(11)16/h1,3-4,7,15H,2,5-6,8H2

InChIKey

IEMXDQUCFFPIEV-UHFFFAOYSA-N

Canonic Smiles

OCc1cc2cccc3c2n(c1=O)CCC3

Isomeric Smiles

c1cc2c3c(c1)cc(c(=O)n3CCC2)CO

Calculated Properties

JChem

Acid pKa

14.9032955

H Acceptors

H Donor

LogD (pH = 5.5)

1.0604446

LogD (pH = 7.4)

1.060445

Log P

1.060445

Molar Refractivity

62.4375

Polarizability

23.401604

Polar Surface Area

40.54

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3-(hydroxymethyl)-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one 3-(hydroxymethyl)-1-azatricyclo[7.3.1.0⁵,¹³]trideca-3,5,7,9(13)-tetraen-2-one

IUPAC name

3-(hydroxymethyl)-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one 3-(hydroxymethyl)-1-azatricyclo[7.3.1.0⁵,¹³]trideca-3,5,7,9(13)-tetraen-2-one

Synonyms

2,3-Dihydro-6-hydroxymethyl-(1H)-benzo[ij]quinolizin-5-one2,3-Dihydro-6-hydroxymethyl-1H,5H-pyrido[3,2,1-ij]quinolin-5-one2-(hydroxymethyl)-6,7-dihydropyrido[3,2,1-ij]quinolin-3(5H)-one

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties