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3-Hydroxy-4-[2-(4-Methyl-2-Nitrophenyl)Diazenyl]-N-(2-Methylphenyl)-2-Naphthalenecarboxamide
CAS: 6535-47-3 | C25H20N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6535-47-3
Molecular Formula:
C25H20N4O4
Molecular Mass:
440.46 g/mol
Names and Synonyms:
3-Hydroxy-4-[2-(4-Methyl-2-Nitrophenyl)Diazenyl]-N-(2-Methylphenyl)-2-Naphthalenecarboxamide
2-Naphthalenecarboxamide, 3-hydroxy-4-[2-(4-methyl-2-nitrophenyl)diazenyl]-N-(2-methylphenyl)-
2-Naphthalenecarboxamide, 3-hydroxy-4-[(4-methyl-2-nitrophenyl)azo]-N-(2-methylphenyl)-
2-Naphtho-o-toluidide, 3-hydroxy-4-(2-nitro-p-tolylazo)-
3-Hydroxy-4-[2-(4-methyl-2-nitrophenyl)diazenyl]-N-(2-methylphenyl)-2-naphthalenecarboxamide
C.I. Pigment Red 13
C.I. 12395
Tioga Maroon X-1997
Toluidine Maroon Light
C.P. Toluidine Maroon MT-2
Pigment Red 13
Toluidine Maroon
Identifiers:
SMILES:
Cc1ccc(N=Nc2c(O)c(C(O)=Nc3ccccc3C)cc3ccccc23)c([N+](=O)[O-])c1
InChI:
InChI=1S/C25H20N4O4/c1-15-11-12-21(22(13-15)29(32)33)27-28-23-18-9-5-4-8-17(18)14-19(24(23)30)25(31)26-20-10-6-3-7-16(20)2/h3-14,30H,1-2H3,(H,26,31)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
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| Shift (ppm) | DEPT | Assignment |
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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 | 440.46 g/mol | CAS Common Chemistry |
| 440.45900000000023 g/mol | RDKit | |
| 440.14845511999994 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1C)C2=CC=3C=CC=CC3C(N=NC4=CC=C(C=C4N(=O)=O)C)=C2O | CAS Common Chemistry |
| InChI | InChI=1S/C25H20N4O4/c1-15-11-12-21(22(13-15)29(32)33)27-28-23-18-9-5-4-8-17(18)14-19(24(23)30)25(31)26-20-10-6-3-7-16(20)2/h3-14,30H,1-2H3,(H,26,31) | CAS Common Chemistry |
| InChI Key | InChIKey=ZULWYEUQOYBFOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Hydroxy-4-[2-(4-methyl-2-nitrophenyl)diazenyl]-N-(2-methylphenyl)-2-naphthalenecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 120.68 Ų | RDKit |
| LogP | 7.122140000000006 | RDKit |
| Molar Refractivity | 127.62700000000002 | RDKit |
