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Molecule
N-Phthaloylglycine
CAS: 4702-13-0 · C10H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4702-13-0
- Molecular Formula
- C10H7NO4
- Molecular Mass
- 205.17 g/mol
Identifiers
CAS Registry Number
4702-13-0
SMILES
O=C(O)CN1C(=O)c2ccccc2C1=O
InChI Key
WQINSVOOIJDOLJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H7NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-4H,5H2,(H,12,13)
Names and Synonyms
- N-Phthaloylglycine Common Name
- 2H-Isoindole-2-acetic acid, 1,3-dihydro-1,3-dioxo- Synonym
- 2-Isoindolineacetic acid, 1,3-dioxo- Synonym
- 1,3-Dihydro-1,3-dioxo-2H-isoindole-2-acetic acid Synonym
- Phthalimidoacetic acid Synonym
- N-Phthaloylglycine Synonym
- 1,3-Dioxo-2-isoindolineacetic acid Synonym
- N-(Carboxymethyl)phthalimide Synonym
- Phthaloylglycine Synonym
- 2-Phthalimidoacetic acid Synonym
- (1,3-Dioxo-1,3-dihydroisoindol-2-yl)acetic acid Synonym
- N-(2-Hydroxy-2-oxoethyl)phthalimide Synonym
- NSC 10771 Synonym
- NSC 29044 Synonym
- (1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acetic acid Synonym
- (1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)acetic acid Synonym
- Phthaloglycine Synonym
- 2-(1,3-Dioxoisoindolin-2-yl)acetic acid Synonym
- 2-Phthalimidoylacetic acid Synonym
- 2-(1,3-Dioxoisoindol-2-yl)acetic acid Synonym
- 2-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.17 g/mol | CAS Common Chemistry |
| 205.16899999999998 g/mol | RDKit | |
| 205.169 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN1C(=O)C=2C=CC=CC2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-4H,5H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=WQINSVOOIJDOLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192 °C | CAS Common Chemistry |
| Name | N-Phthaloylglycine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.68 Ų | RDKit |
| 74.45 Ų | chempirical lib | |
| LogP | 0.36720000000000014 | RDKit |
| 0.3672 | RDKit | |
| Molar Refractivity | 49.444800000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 205.037507704 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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20
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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.
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MW = 205.17 g/mol. Edit any field — others recompute live.
