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Molecule
1-Phenylisatin
CAS: 723-89-7 · C14H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 723-89-7
- Molecular Formula
- C14H9NO2
- Molecular Mass
- 223.23 g/mol
Identifiers
CAS Registry Number
723-89-7
SMILES
O=C1C(=O)N(c2ccccc2)c2ccccc21
InChI Key
UWCPWBIMRYXUOU-UHFFFAOYSA-N
InChI
InChI=1S/C14H9NO2/c16-13-11-8-4-5-9-12(11)15(14(13)17)10-6-2-1-3-7-10/h1-9H
Names and Synonyms
- 1-Phenylisatin Synonym
- 1H-Indole-2,3-dione, 1-phenyl- Synonym
- Indole-2,3-dione, 1-phenyl- Synonym
- Isatin, 1-phenyl- Synonym
- 1-Phenyl-1H-indole-2,3-dione Synonym
- 1-Phenylisatin Synonym
- N-Phenylisatin Synonym
- NSC 100013 Synonym
- 1-Phenyl-2,3-indolinedione Synonym
- 1-Phenylindole-2,3-dione Synonym
- 1-Phenyl-2,3-dihydro-1H-indole-2,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.23 g/mol | CAS Common Chemistry |
| 223.231 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=O)N(C=2C=CC=CC2)C=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H9NO2/c16-13-11-8-4-5-9-12(11)15(14(13)17)10-6-2-1-3-7-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=UWCPWBIMRYXUOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138 °C | CAS Common Chemistry |
| Name | 1-Phenylisatin | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| 37.15 Ų | chempirical lib | |
| LogP | 2.547600000000001 | RDKit |
| 2.5476 | RDKit | |
| Molar Refractivity | 64.36050000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 223.063328528 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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| 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 = 223.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H9NO2.
