3-(4-Nitro-1-oxo-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione

C₁₃H₁₁N₃O₅CAS 827026-45-9289.25 g/mol

Open in Covalent MOL file

Amide Lactam Nitro

Properties

Molecular formula: C₁₃H₁₁N₃O₅
Molar mass: 289.25 g/mol
Exact mass: 289.0699 Da
logP: 0.36Crippen estimate
Polar surface area: 109.6 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 2

Hazards

Warning

H361d Suspected of damaging the unborn child100% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P280, P318, P319, P405, P501

Identifiers

CAS number

827026-45-9

SMILES

C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3[N+](=O)[O-]

InChIKey

JKPJLYIGKKDZDT-UHFFFAOYSA-N

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)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.50 (br s, 1H), 8.48 (dd, J = 7.7, 1.6 Hz, 1H), 8.35 (dd, J = 7.7, 1.6 Hz, 1H), 7.72 (t, J = 7.7 Hz, 1H), 5.14 (t, J = 7.0 Hz, 1H), 4.80 (s, 2H), 2.64 (m, J = 7.0 Hz, 2H), 2.58 (m, J = 7.0 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.9, 170.6, 169.5, 146.7, 136.7, 133.2, 132.9, 127.6, 126.5, 56.4, 53.5, 26.5, 26.0.

[M + H]+

[M + H]+ Calcd for C13H12N3O5 290.0771

[M + Na]+

[M + Na]+ Calcd for C13H11N3NaO5 312.0591

[M − H]−

[M − H]− Calcd for C13H10N3O5 288.0626

Elemental analysis

Anal. Calcd for C13H11N3O5: C, 53.98; H, 3.83; N, 14.53.

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 3-(4-Nitro-1-oxo-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Lenalidomide191732-72-666 % similar Thalidomide50-35-151 % similar Pomalidomide19171-19-846 % similar 4-Hydroxy thalidomide5054-59-146 % similar 2-(2,6-Dioxopiperidin-3-yl)-4-fluoroisoindoline-1,3-dione835616-60-946 % similar 4-Nitroindan-1-one24623-25-445 % similar 2,3-Dihydro-4-nitro-1H-isoindol-1-one366452-97-341 % similar 7-Nitrooxindole25369-31-739 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook