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Molecule
3-Hydroxy-4-[2-(4-Methyl-2-Nitrophenyl)Diazenyl]-N-(2-Methylphenyl)-2-Naphthalenecarboxamide
CAS: 6535-47-3 · C25H20N4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6535-47-3
- Molecular Formula
- C25H20N4O4
- Molecular Mass
- 440.46 g/mol
Identifiers
CAS Registry Number
6535-47-3
SMILES
Cc1ccc(N=Nc2c(O)c(C(O)=Nc3ccccc3C)cc3ccccc23)c([N+](=O)[O-])c1
InChI Key
ZULWYEUQOYBFOW-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-Hydroxy-4-[2-(4-Methyl-2-Nitrophenyl)Diazenyl]-N-(2-Methylphenyl)-2-Naphthalenecarboxamide Synonym
- 2-Naphthalenecarboxamide, 3-hydroxy-4-[2-(4-methyl-2-nitrophenyl)diazenyl]-N-(2-methylphenyl)- Synonym
- 2-Naphthalenecarboxamide, 3-hydroxy-4-[(4-methyl-2-nitrophenyl)azo]-N-(2-methylphenyl)- Synonym
- 2-Naphtho-o-toluidide, 3-hydroxy-4-(2-nitro-p-tolylazo)- Synonym
- 3-Hydroxy-4-[2-(4-methyl-2-nitrophenyl)diazenyl]-N-(2-methylphenyl)-2-naphthalenecarboxamide Synonym
- C.I. Pigment Red 13 Synonym
- C.I. 12395 Synonym
- Tioga Maroon X-1997 Synonym
- Toluidine Maroon Light Synonym
- C.P. Toluidine Maroon MT-2 Synonym
- Pigment Red 13 Synonym
- Toluidine Maroon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.46 g/mol | CAS Common Chemistry |
| 440.45900000000023 g/mol | RDKit | |
| 440.459 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 |
| 115.84 Ų | chempirical lib | |
| LogP | 7.122140000000006 | RDKit |
| 7.1221 | RDKit | |
| Molar Refractivity | 127.62700000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.08 | RDKit |
| Exact Mass | 440.14845511999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
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MW = 440.46 g/mol. Edit any field — others recompute live.
