CAS 491-30-5|Isoquinolin-1(2H)-one|1(2H)-isoquinolinone|1,2-dihydroisoquinolin-1-one|1-Hydroxyisoquinoline|isocarbostyril|2(1H)-Isoquinolinone|2H-Isoquinolin-1-one|1(2H)-Isoquinolone|Isocarbostyril|...

General Information

Structure

Molecular Formula

C₉H₇NO

Molecular Mass

145.15798

Exact Mass

145.05276385

Charge

InChI

InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)

InChIKey

VDBNYAPERZTOOF-UHFFFAOYSA-N

Canonic Smiles

O=c1[nH]ccc2c1cccc2

Isomeric Smiles

c1ccc2c(c1)c(=O)[nH]cc2

Calculated Properties

JChem

LogD (pH = 7.4)

1.32

LogD (pH = 5.5)

1.32

Log P

1.32

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

12.78

Polar Surface Area

29.10

Polarizability

14.78

Molar Refractivity

43.44

LOG S

-2.73

Data Source

Names and Identifiers

Synonyms

Isoquinolin-1(2H)-one1-Hydroxyisoquinoline2(1H)-Isoquinolinone2H-Isoquinolin-1-one1(2H)-IsoquinoloneIsocarbostyril1-Oxo-1,2-dihydroisoquinoline1-IsoquinolinolNSC 272731(2H)-Isoquinolinone1(2H)-isoquinolinoneIsoquinolin-1(2H)-oneisoquinolin-1(2H)-one1(2H)-Isoquinolinoneisoquinolin-1(2H)-one

IUPAC Traditional name

1(2H)-isoquinolinone isocarbostyril

IUPAC name

1,2-dihydroisoquinolin-1-one

Names and Identifiers

Registration numbers

PubChem CID

10284

PubChem SID

1620316428143799

CAS Number

491-30-5