Back to Search
Pigment Orange 36
CAS: 12236-62-3 | C17H13ClN6O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12236-62-3
Molecular Formula:
C17H13ClN6O5
Molecular Mass:
416.78 g/mol
Names and Synonyms:
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
Pigment Orange 36
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
Identifiers:
SMILES:
CC(=O)C(N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(O)=Nc1ccc2nc(O)[nH]c2c1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.78 g/mol | CAS Common Chemistry |
| 416.78100000000006 g/mol | RDKit | |
| 416.06359519600005 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC=C(C=C2N1)NC(=O)C(N=NC3=CC=C(Cl)C=C3N(=O)=O)C(=O)C | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=DLQMNSDNQWLFSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pigment Orange 36 | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 166.42999999999998 Ų | RDKit |
| LogP | 4.159600000000002 | RDKit |
| Molar Refractivity | 104.5737 | RDKit |
