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Molecule
7-Methylisatin
CAS: 1127-59-9 · C9H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1127-59-9
- Molecular Formula
- C9H7NO2
- Molecular Mass
- 161.16 g/mol
Identifiers
CAS Registry Number
1127-59-9
SMILES
Cc1cccc2c1NC(=O)C2=O
InChI Key
UEHZKEABUOAZSH-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12)
Names and Synonyms
- 7-Methylisatin Synonym
- 1H-Indole-2,3-dione, 7-methyl- Synonym
- Indole-2,3-dione, 7-methyl- Synonym
- Isatin, 7-methyl- Synonym
- 7-Methyl-1H-indole-2,3-dione Synonym
- 7-Methylisatin Synonym
- 7-Methyl-2,3-indolinedione Synonym
- NSC 3161 Synonym
- 7-Methyl-2,3-dihydro-2,3-dioxoindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C1NC=2C(=CC=CC2C)C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=UEHZKEABUOAZSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212 °C | CAS Common Chemistry |
| Name | 7-Methylisatin | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.17 Ų | RDKit |
| LogP | 1.12982 | RDKit |
| 1.1298 | RDKit | |
| Molar Refractivity | 44.13920000000001 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
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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.
