5-Nitroisoindolin-1-one

C₈H₆N₂O₃CAS 876343-38-3178.15 g/mol

Open in Covalent MOL file

Amide Lactam Nitro

Properties

Molecular formula: C₈H₆N₂O₃
Molar mass: 178.15 g/mol
Exact mass: 178.0378 Da
logP: 0.84Crippen estimate
Polar surface area: 72.2 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

876343-38-3

SMILES

C1C2=C(C=CC(=C2)[N+](=O)[O-])C(=O)N1

InChIKey

CZXUANYPXDFFOG-UHFFFAOYSA-N

InChI

InChI=1S/C8H6N2O3/c11-8-7-2-1-6(10(12)13)3-5(7)4-9-8/h1-3H,4H2,(H,9,11)

Weigh it out

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

Names and synonyms

1 names

5-Nitro-2,3-dihydro-1H-isoindol-1-one

Work with 5-Nitroisoindolin-1-one

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

5-Aminoisoindolin-1-one222036-66-053 % similar 5-Bromo-2,3-dihydro-isoindol-1-one552330-86-653 % similar 5-Nitro-2-indanone116530-60-051 % similar 6-Nitro-1,2-benzisothiazolin-3-one 1,1-dioxide22952-24-551 % similar 2-Chloro-4-nitrobenzhydrazide67345-78-250 % similar 7-Nitro-1-tetralone40353-34-249 % similar 1,2,3,4-Tetrahydro-7-nitroisoquinoline42923-79-549 % similar 2,7-Dinitrofluorene5405-53-849 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Cyano-5-nitroanisole101084-96-2 6-Nitro-isoindolin-1-one110568-64-4 4-Isocyanato-1-methyl-2-nitrobenzene13471-69-7 3-Methoxy-2-nitro benzonitrile142596-50-7 5-Aminoisatoic anhydride169037-24-5 5-Nitro-2-oxindole20870-79-5 7-Nitrooxindole25369-31-7 4-Nitrophenoxyacetonitrile33901-46-1

Elsewhere

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