C.I. Pigment orange

C17H13ClN6O5CAS 12236-62-3416.78 g/mol

Open in Covalent MOL file
OONHNHOHNNNClN+OO−
AmideAryl halideAzoKetoneNitro

Properties

Molecular formula
C17H13ClN6O5
Molar mass
416.78 g/mol
Exact mass
416.0636 Da
logP
3.10Crippen estimate
Polar surface area
162.7 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
6

Hazards

Not classified as hazardous under GHS by 370 ECHA notifiers. Aggregated from 370 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
12236-62-3
SMILES
CC(=O)C(C(=O)NC1=CC2=C(C=C1)NC(=O)N2)N=NC3=C(C=C(C=C3)Cl)[N+](=O)[O-]
InChIKey
DLQMNSDNQWLFSS-UHFFFAOYSA-N
InChI
InChI=1S/C17H13ClN6O5/c1-8(25)15(23-22-12-4-2-9(18)6-14(12)24(28)29)16(26)19-10-3-5-11-13(7-10)21-17(27)20-11/h2-7,15H,1H3,(H,19,26)(H2,20,21,27)
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.54 (d, J = 1.6 Hz, 1H), 8.27 (d, J = 7.7 Hz, 1H), 7.97 (dd, J = 7.7, 1.6 Hz, 1H), 7.53 (d, J = 1.6 Hz, 1H), 7.40 (br s, 1H), 7.34 (d, J = 7.7 Hz, 1H), 7.13 (dd, J = 7.7, 1.6 Hz, 1H), 5.58 (s, 1H), 5.00 (br s, 1H), 5.00 (br s, 1H), 2.17 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 208.2, 172.1, 158.6, 145.2, 143.3, 138.1, 135.1, 133.9, 130.2, 125.6, 124.6, 123.8, 120.7, 116.1, 112.4, 79.9, 29.6.
[M + H]+
[M + H]+ Calcd for C17H14ClN6O5 417.0709
[M + Na]+
[M + Na]+ Calcd for C17H13ClN6NaO5 439.0528
[M − H]−
[M − H]− Calcd for C17H12ClN6O5 415.0563
Elemental analysis
Anal. Calcd for C17H13ClN6O5: C, 48.99; H, 3.14; N, 20.16.

Weigh it out

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

Names and synonyms

22 names · show all
  • Pigment orange 36
  • Butanamide, 2-[2-(4-chloro-2-nitrophenyl)diazenyl]-N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxo-
  • C.I. Pigment orange 36
  • Butanamide, 2-[(4-chloro-2-nitrophenyl)azo]-N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxo-
  • Acetoacetamide, 2-[(4-chloro-2-nitrophenyl)azo]-N-(2-oxo-5-benzimidazolinyl)-
  • 2-[2-(4-Chloro-2-nitrophenyl)diazenyl]-N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxobutanamide
  • Permanent orange HL
  • PV Orange HL
  • Novoperm orange HL 70
  • Lionogen orange R
  • Novoperm orange HL
  • Sunfast orange 36
  • Symuler fast orange 4183H
  • Sunfast 271-9136
  • Lysopac orange 3620C
  • PO 36
  • Kenalake orange HP-RLO
  • Novoperm orange HL 70NF
  • Novoperm orange HL 70TS
  • Novoperm orange HL 71
  • Chromofine orange 3700L
  • Lionogen orange R-F

Work with C.I. Pigment orange

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

Pigment yellow 36486-23-365 % similar Pigment yellow 15131837-42-057 % similar Light yellow2512-29-056 % similar Pigment yellow 16871832-85-448 % similar Pigment yellow 656528-34-348 % similar Pigment yellow 126358-85-643 % similar Pigment yellow 746358-31-242 % similar Pigment yellow 145468-75-737 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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