chempirical

6-Nitrophthalide

C8H5NO4CAS 610-93-5179.13 g/mol

Open in Covalent MOL file
OON+OO−
EsterLactoneNitro

Properties

Molecular formula
C8H5NO4
Molar mass
179.13 g/mol
Exact mass
179.0219 Da
Melting point
145 °C
logP
1.27Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
1

Identifiers

CAS number
610-93-5
SMILES
O=C1OCc2ccc([N+](=O)[O-])cc21
InChIKey
RNWGZXAHUPFXLL-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3H,4H2

Weigh it out

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

Names and synonyms

4 names
  • 1(3H)-Isobenzofuranone, 6-nitro-
  • Phthalide, 6-nitro-
  • 6-Nitro-1(3H)-isobenzofuranone
  • NSC 11332

Work with 6-Nitrophthalide

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

4-Nitrophthalic anhydride5466-84-259 % similar 6-Nitroindanone24623-24-355 % similar Dimethyl 4-nitrophthalate610-22-055 % similar 2,7-Dinitro-9-fluorenone31551-45-854 % similar 6-Nitro-isoindolin-1-one110568-64-453 % similar 6-Aminophthalide57319-65-053 % similar 7-Nitro-1-tetralone40353-34-252 % similar 5-Nitro-2-indanone116530-60-051 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook