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Molecule
Pigment Yellow 65
CAS: 6528-34-3 · C18H18N4O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6528-34-3
- Molecular Formula
- C18H18N4O6
- Molecular Mass
- 386.36 g/mol
Identifiers
CAS Registry Number
6528-34-3
SMILES
COc1ccc(N=NC(C(C)=O)C(O)=Nc2ccccc2OC)c([N+](=O)[O-])c1
InChI Key
UFORAEIAYCSGCR-UHFFFAOYSA-N
InChI
InChI=1S/C18H18N4O6/c1-11(23)17(18(24)19-14-6-4-5-7-16(14)28-3)21-20-13-9-8-12(27-2)10-15(13)22(25)26/h4-10,17H,1-3H3,(H,19,24)
Names and Synonyms
- Pigment Yellow 65 Synonym
- Butanamide, 2-[2-(4-methoxy-2-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxo- Synonym
- Butanamide, 2-[(4-methoxy-2-nitrophenyl)azo]-N-(2-methoxyphenyl)-3-oxo- Synonym
- 2-[2-(4-Methoxy-2-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide Synonym
- C.I. Pigment Yellow 65 Synonym
- C.I. 11740 Synonym
- Hansa Yellow 3RN Synonym
- Hansa Yellow RN Synonym
- Permansa Yellow Lightfast Medium RA 12187 Synonym
- Acetanil Yellow RTCA Synonym
- Dalamar Yellow YT-820-D Synonym
- Dalamar Yellow YT 820D Synonym
- Pigment Yellow 65 Synonym
- Sunbrite Yellow 65 Synonym
- Permanent Yellow RN Synonym
- 2-[2-(4-Methoxy-2-nitrophenyl)diazen-1-yl]-N-(2-methoxyphenyl)-3-oxobutanamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.36 g/mol | CAS Common Chemistry |
| 386.36400000000015 g/mol | RDKit | |
| 386.364 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1OC)C(N=NC2=CC=C(OC)C=C2N(=O)=O)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H18N4O6/c1-11(23)17(18(24)19-14-6-4-5-7-16(14)28-3)21-20-13-9-8-12(27-2)10-15(13)22(25)26/h4-10,17H,1-3H3,(H,19,24) | CAS Common Chemistry |
| InChI Key | InChIKey=UFORAEIAYCSGCR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pigment Yellow 65 | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 135.98000000000002 Ų | RDKit |
| 135.98 Ų | RDKit | |
| 131.14 Ų | chempirical lib | |
| LogP | 3.9415000000000022 | RDKit |
| 3.9415 | RDKit | |
| Molar Refractivity | 101.35120000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 386.12263429599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 386.36 g/mol. Edit any field — others recompute live.
