CAS 827026-45-9|(3S)-3-(4-Nitro-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione|3-(4-Nitro-1-oxo-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione|3-(4-nitro-1-oxo-2,3-dihydro-1H-isoindol-2-yl)p...

General Information

Structure

Molecular Formula

C₁₃H₁₁N₃O₅

Molecular Mass

289.24354

Exact Mass

289.06987047

Charge

InChI

InChI=1S/C13H11N3O5/c17-11-5-4-10(12(18)14-11)15-6-8-7(13(15)19)2-1-3-9(8)16(20)21/h1-3,10H,4-6H2,(H,14,17,18)

InChIKey

JKPJLYIGKKDZDT-UHFFFAOYSA-N

Canonic Smiles

O=C1CCC(C(=O)N1)N1Cc2c(C1=O)cccc2[N+](=O)[O-]

Isomeric Smiles

c1cc(c2c(c1)C(=O)N(C2)C1CCC(=O)NC1=O)[N+](=O)[O-]

Calculated Properties

JChem

Acid pKa

11.60593

H Acceptors

H Donor

LogD (pH = 5.5)

0.061057586

LogD (pH = 7.4)

0.061031256

Log P

0.061057985

Molar Refractivity

70.9224

Polarizability

26.092962

Polar Surface Area

112.3

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

(3S)-3-(4-Nitro-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione4-Nitro Lenalidomide3-(4-Nitro-1-oxo-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione3-(4-Nitro-1,3-dihydro-1-oxo-2H-isoindol-2-yl)-2,6-piperidinedione3-(4-Nitro-1-oxoisoindolin-2-yl)piperidin-2,6-dione3-(1,3-Dihydro-4-nitro-1-oxo-2H-isoindol-2-yl)-2,6-piperidinedione

IUPAC Traditional name

3-(4-nitro-1-oxo-3H-isoindol-2-yl)piperidine-2,6-dione

IUPAC name

3-(4-nitro-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione

Names and Identifiers

Registration numbers

CAS Number

827026-45-9

MDL Number

MFCD18064658

PubChem CID

11471781