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Molecule
5-Methoxyisatin
CAS: 39755-95-8 · C9H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39755-95-8
- Molecular Formula
- C9H7NO3
- Molecular Mass
- 177.16 g/mol
Identifiers
CAS Registry Number
39755-95-8
SMILES
COc1ccc2c(c1)C(=O)C(=O)N2
InChI Key
DMHGXMPXHPOXBF-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO3/c1-13-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12)
Names and Synonyms
- 5-Methoxyisatin Synonym
- 1H-Indole-2,3-dione, 5-methoxy- Synonym
- Indole-2,3-dione, 5-methoxy- Synonym
- Isatin, 5-methoxy- Synonym
- 5-Methoxy-1H-indole-2,3-dione Synonym
- 5-Methoxyisatin Synonym
- 5-Methoxyindole-2,3-dione Synonym
- NSC 88052 Synonym
- 5-Methoxyindoline-2,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.16 g/mol | CAS Common Chemistry |
| 177.159 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC=C(OC)C=C2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO3/c1-13-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=DMHGXMPXHPOXBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 201-202 °C | CAS Common Chemistry |
| Name | 5-Methoxyisatin | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.400000000000006 Ų | RDKit |
| 55.4 Ų | RDKit | |
| LogP | 0.8299999999999998 | RDKit |
| 0.83 | RDKit | |
| Molar Refractivity | 45.95420000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 177.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 177.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO3.
