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Molecule
7-Bromo-3-Hydroxy-N-(2-Methoxyphenyl)-2-Naphthalenecarboxamide
CAS: 1237-75-8 · C18H14BrNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1237-75-8
- Molecular Formula
- C18H14BrNO3
- Molecular Mass
- 372.22 g/mol
Identifiers
CAS Registry Number
1237-75-8
SMILES
COc1ccccc1N=C(O)c1cc2cc(Br)ccc2cc1O
InChI Key
JIEINYQEXWLMCU-UHFFFAOYSA-N
InChI
InChI=1S/C18H14BrNO3/c1-23-17-5-3-2-4-15(17)20-18(22)14-9-12-8-13(19)7-6-11(12)10-16(14)21/h2-10,21H,1H3,(H,20,22)
Names and Synonyms
- 7-Bromo-3-Hydroxy-N-(2-Methoxyphenyl)-2-Naphthalenecarboxamide Systematic Name
- 2-Naphthalenecarboxamide, 7-bromo-3-hydroxy-N-(2-methoxyphenyl)- Synonym
- 2-Naphth-o-anisidide, 7-bromo-3-hydroxy- Synonym
- 7-Bromo-3-hydroxy-N-(2-methoxyphenyl)-2-naphthalenecarboxamide Synonym
- C.I. 37566 Synonym
- C.I. Azoic Coupling Component 45 Synonym
- Naphthol AS-BI Synonym
- NSC 367089 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.22 g/mol | CAS Common Chemistry |
| 372.218 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1OC)C=2C=C3C=C(Br)C=CC3=CC2O | CAS Common Chemistry |
| InChI | InChI=1S/C18H14BrNO3/c1-23-17-5-3-2-4-15(17)20-18(22)14-9-12-8-13(19)7-6-11(12)10-16(14)21/h2-10,21H,1H3,(H,20,22) | CAS Common Chemistry |
| InChI Key | InChIKey=JIEINYQEXWLMCU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Bromo-3-hydroxy-N-(2-methoxyphenyl)-2-naphthalenecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 62.05 Ų | RDKit |
| LogP | 4.952800000000003 | RDKit |
| 4.9528 | RDKit | |
| Molar Refractivity | 95.13260000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0556 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 371.015705408 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 372.22 g/mol. Edit any field — others recompute live.
