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Molecule
Alrestatin
CAS: 51411-04-2 · C14H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51411-04-2
- Molecular Formula
- C14H9NO4
- Molecular Mass
- 255.23 g/mol
Identifiers
CAS Registry Number
51411-04-2
SMILES
O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O
InChI Key
GCUCIFQCGJIRNT-UHFFFAOYSA-N
InChI
InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
Names and Synonyms
- Alrestatin Common Name
- 1H-Benz[de]isoquinoline-2(3H)-acetic acid, 1,3-dioxo- Synonym
- 1,3-Dioxo-1H-benz[de]isoquinoline-2(3H)-acetic acid Synonym
- AY 22284 Synonym
- Alrestatin Synonym
- HIC 016G Synonym
- [1,3-Dioxo-1H,3H-benz[de]isoquinolin-2-yl]acetic acid Synonym
- NSC 299132 Synonym
- (1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic acid Synonym
- 2-(1,3-Dioxobenzo[de]isoquinolin-2-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.23 g/mol | CAS Common Chemistry |
| 255.22899999999998 g/mol | RDKit | |
| 255.229 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Alrestatin | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CN1C(=O)C=2C=CC=C3C=CC=C(C1=O)C32 | CAS Common Chemistry |
| InChI | InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=GCUCIFQCGJIRNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 266-267 °C | CAS Common Chemistry |
| Name | Alrestatin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.68 Ų | RDKit |
| 74.45 Ų | chempirical lib | |
| LogP | 1.5204 | RDKit |
| Molar Refractivity | 66.95080000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 255.053157768 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
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100
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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 = 255.23 g/mol. Edit any field — others recompute live.
