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Molecule
Nepafenac
CAS: 78281-72-8 · C15H14N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78281-72-8
- Molecular Formula
- C15H14N2O2
- Molecular Mass
- 254.29 g/mol
Identifiers
CAS Registry Number
78281-72-8
SMILES
N=C(O)Cc1cccc(C(=O)c2ccccc2)c1N
InChI Key
QEFAQIPZVLVERP-UHFFFAOYSA-N
InChI
InChI=1S/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18)
Names and Synonyms
- Nepafenac Common Name
- Benzeneacetamide, 2-amino-3-benzoyl- Synonym
- 2-Amino-3-benzoylbenzeneacetamide Synonym
- AL 6515 Synonym
- Nepafenac Synonym
- AHR 9434 Synonym
- Nevanac Synonym
- Ilevro Synonym
- 2-(2-Amino-3-benzoylphenyl)acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.29 g/mol | CAS Common Chemistry |
| 254.289 g/mol | RDKit | |
| Canonical SMILES | O=C(N)CC=1C=CC=C(C(=O)C=2C=CC=CC2)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18) | CAS Common Chemistry |
| InChI Key | InChIKey=QEFAQIPZVLVERP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-180 °C @ Solvent: Isopropanol | CAS Common Chemistry |
| Name | Nepafenac | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 87.17 Ų | RDKit |
| LogP | 2.5775699999999997 | RDKit |
| 2.5776 | RDKit | |
| Molar Refractivity | 74.78840000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 254.105527688 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 = 254.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14N2O2.
