1-Bromo-4-(methylamino)-9,10-anthracenedione

C15H10BrNO2CAS 128-93-8316.15 g/mol

Open in Covalent MOL file
NHBrOO
Aryl halideKetoneSecondary amine

Properties

Molecular formula
C15H10BrNO2
Molar mass
316.15 g/mol
Exact mass
314.9895 Da
Melting point
178–181 °C
logP
3.27Crippen estimate
Polar surface area
46.2 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

Not classified as hazardous under GHS by 39 ECHA notifiers. Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
128-93-8
SMILES
CNc1ccc(Br)c2c1C(=O)c1ccccc1C2=O
InChIKey
IIPRUQZTMZETSL-UHFFFAOYSA-N
InChI
InChI=1S/C15H10BrNO2/c1-17-11-7-6-10(16)12-13(11)15(19)9-5-3-2-4-8(9)14(12)18/h2-7,17H,1H3
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.96 (dd, J = 7.7, 1.6 Hz, 1H), 7.96 (dd, J = 7.7, 1.6 Hz, 1H), 7.71 (m, J = 7.7, 1.6 Hz, 1H), 7.71 (m, J = 7.7, 1.6 Hz, 1H), 7.67 (d, J = 7.7 Hz, 1H), 6.83 (d, J = 7.7 Hz, 1H), 3.60 (br s, 1H), 2.88 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 196.7, 196.7, 149.6, 143.4, 139.3, 139.3, 135.9, 131.8, 131.8, 129.7, 129.7, 125.4, 117.9, 113.0, 26.0.
[M + H]+
[M + H]+ Calcd for C15H11BrNO2 315.9968
[M + Na]+
[M + Na]+ Calcd for C15H10BrNNaO2 337.9787
[M − H]−
[M − H]− Calcd for C15H9BrNO2 313.9822
Elemental analysis
Anal. Calcd for C15H10BrNO2: C, 56.99; H, 3.19; N, 4.43.

Weigh it out

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Names and synonyms

12 names
  • 9,10-Anthracenedione, 1-bromo-4-(methylamino)-
  • Anthraquinone, 1-bromo-4-(methylamino)-
  • 1-(Methylamino)-4-bromoanthraquinone
  • 1-Bromo-4-(methylamino)anthraquinone
  • 1-N-Methylamino-4-bromo-9,10-anthraquinone
  • 4-Bromo-1-(methylamino)anthraquinone
  • NSC 39941
  • 1-Bromo-4-(N-methylamino)anthraquinone
  • 4-Bromo-1-(N-methylamino)anthraquinone
  • 4-Bromo-1-methylamino-9,10-anthraquinone
  • 1-Bromo-4-(methylamino)-9,10-dihydroanthracene-9,10-dione
  • 1-Methylamino-4-bromoanthraquinone

Reactions

Work with 1-Bromo-4-(methylamino)-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

Disperse blue 142475-44-778 % similar 1-(Methylamino)-4-[(1-methylethyl)amino]-9,10-anthracenedione15403-56-263 % similar Disperse red 982-38-262 % similar 1-Amino-4-bromoanthraquinone81-62-956 % similar Oil blue A14233-37-550 % similar Solvent blue 596994-46-350 % similar 1-Amino-2,4-dibromo-9,10-anthracenedione81-49-248 % similar Quinizarine green ss128-80-347 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

7-(4-Bromobenzoyl)-1,3-dihydro-2H-indol-2-one91713-91-6

Elsewhere

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