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Molecule
1-Methylisatin
CAS: 2058-74-4 · C9H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2058-74-4
- Molecular Formula
- C9H7NO2
- Molecular Mass
- 161.16 g/mol
Identifiers
CAS Registry Number
2058-74-4
SMILES
CN1C(=O)C(=O)c2ccccc21
InChI Key
VCYBVWFTGAZHGH-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3
Names and Synonyms
- 1-Methylisatin Synonym
- 1H-Indole-2,3-dione, 1-methyl- Synonym
- Indole-2,3-dione, 1-methyl- Synonym
- Isatin, 1-methyl- Synonym
- 1-Methyl-1H-indole-2,3-dione Synonym
- 1-Methylisatin Synonym
- N-Methylisatin Synonym
- OL 57 Synonym
- 1-Methyl-2,3-indolinedione Synonym
- 1-Methylindole-2,3-dione Synonym
- N-Methylindoline-2,3-dione Synonym
- NSC 42449 Synonym
- N-Methyl-indole-2,3-dione Synonym
- 1-Methyl-2,3-dioxoindole Synonym
- 1-Methyl-2,3-dihydro-1H-indole-2,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=O)N(C=2C=CC=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VCYBVWFTGAZHGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-133 °C | CAS Common Chemistry |
| Name | 1-Methylisatin | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| 37.15 Ų | chempirical lib | |
| LogP | 0.8457000000000001 | RDKit |
| 0.8457 | RDKit | |
| Molar Refractivity | 44.18250000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 161.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
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 = 161.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO2.
