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

C₁₄H₆N₂O₈CAS 81-55-0330.21 g/mol

Open in Covalent MOL file

Ketone Nitro Phenol

Properties

Molecular formula: C₁₄H₆N₂O₈
Molar mass: 330.21 g/mol
Exact mass: 330.0124 Da
Water solubility: < 100 mg/L (22.2 °C)
logP: 1.69Crippen estimate
Polar surface area: 160.9 Å²
H-bond donors / acceptors: 2 / 8
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation95.7% of notifiers
H319 Causes serious eye irritation95.7% of notifiers
H335 May cause respiratory irritation93.5% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

81-55-0

SMILES

O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21

InChIKey

GJCHQJDEYFYWER-UHFFFAOYSA-N

InChI

InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19/h1-4,17-18H

Weigh it out

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

Names and synonyms

11 names

9,10-Anthracenedione, 1,8-dihydroxy-4,5-dinitro-
Anthraquinone, 1,8-dihydroxy-4,5-dinitro-
Chrysazin, 4,5-dinitro-
1,8-Dihydroxy-4,5-dinitroanthraquinone
4,5-Dinitrochrysazin
1,8-Dinitro-4,5-dihydroxyanthraquinone
1,8-Dihydroxy-4,5-dinitro-9,10-anthraquinone
4,5-Dihydroxy-1,8-dinitroanthraquinone
NSC 81256
ARDP 0006
1,8-Dihydroxy-4,5-dinitroanthracene-9,10-dione

Work with 1,8-Dihydroxy-4,5-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-Hydroxy-4-nitroanthraquinone81-65-280 % similar 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 2,3-Dimethyl-4-nitrophenol19499-93-551 % 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

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,5-Dihydroxy-4,8-dinitro-9,10-anthracenedione128-91-6 Pyrroloquinoline quinone72909-34-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook