chempirical

1,5-Dihydroxy-4,8-dinitro-9,10-anthracenedione

C14H6N2O8CAS 128-91-6330.21 g/mol

Open in Covalent MOL file
OOHN+OO−OOHN+OO−
KetoneNitroPhenol

Properties

Molecular formula
C14H6N2O8
Molar mass
330.21 g/mol
Exact mass
330.0124 Da
Melting point
360–362 °C
logP
1.69Crippen estimate
Polar surface area
160.9 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
2

Identifiers

CAS number
128-91-6
SMILES
O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c(O)ccc([N+](=O)[O-])c21
InChIKey
CUIHODIOWPLCMG-UHFFFAOYSA-N
InChI
InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)10-6(16(23)24)2-4-8(18)12(10)13(9)19/h1-4,17-18H

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

Names and synonyms

9 names
  • 9,10-Anthracenedione, 1,5-dihydroxy-4,8-dinitro-
  • Anthraquinone, 1,5-dihydroxy-4,8-dinitro-
  • Anthrarufin, 4,8-dinitro-
  • 1,5-Dihydroxy-4,8-dinitroanthraquinone
  • 4,8-Dinitro-1,5-dihydroxyanthraquinone
  • 1,5-Dinitro-4,8-dihydroxyanthraquinone
  • 4,8-Dihydroxy-1,5-dinitroanthraquinone
  • 4,8-Dinitroanthrarufin
  • NSC 37584

Work with 1,5-Dihydroxy-4,8-dinitro-9,10-anthracenedione

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

1,4,5,8-Tetrahydroxy-9,10-anthracenedione81-60-759 % similar 1,8-Dinitro-9,10-anthracenedione129-39-554 % similar 2,4-Dinitroresorcinol519-44-853 % similar 4-Nitro-1-naphthol605-62-951 % similar 1,5-Dinitro-9,10-anthracenedione82-35-951 % similar 4-Hydroxy-3-nitrobenzoic acid616-82-049 % similar 3-Hydroxy-4-nitrobenzoic acid619-14-749 % similar 2,5-Dinitrophenol329-71-549 % similar

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

Same formula

Pyrroloquinoline quinone72909-34-3 1,8-Dihydroxy-4,5-dinitro-9,10-anthracenedione81-55-0

Elsewhere

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