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Molecule
N-(Carboxymethyl)Acridone
CAS: 38609-97-1 · C15H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 38609-97-1
- Molecular Formula
- C15H11NO3
- Molecular Mass
- 253.26 g/mol
Identifiers
CAS Registry Number
38609-97-1
SMILES
O=C(O)Cn1c2ccccc2c(=O)c2ccccc21
InChI Key
UOMKBIIXHQIERR-UHFFFAOYSA-N
InChI
InChI=1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18)
Names and Synonyms
- N-(Carboxymethyl)Acridone Synonym
- 10(9H)-Acridineacetic acid, 9-oxo- Synonym
- 9-Oxo-10(9H)-acridineacetic acid Synonym
- N-(Carboxymethyl)acridone Synonym
- 10-(Carboxymethyl)-9-acridinone Synonym
- 9-Oxo-10-acridineacetic acid Synonym
- L 1 Synonym
- N-(Carboxymethyl)-9-acridone Synonym
- Acridone-N-acetic acid Synonym
- Cridanimod Synonym
- 10-CMA Synonym
- 2-(9-Oxo-9,10-dihydroacridin-10-yl)acetic acid Synonym
- 2-(9-Oxoacridin-10-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.26 g/mol | CAS Common Chemistry |
| 253.25699999999998 g/mol | RDKit | |
| 253.257 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN1C=2C=CC=CC2C(=O)C=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=UOMKBIIXHQIERR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 280 °C | CAS Common Chemistry |
| Name | N-(Carboxymethyl)acridone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 59.3 Ų | RDKit |
| LogP | 2.2393 | RDKit |
| Molar Refractivity | 73.34980000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 253.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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 = 253.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H11NO3.
