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Molecule
2-Fluoro-5-(4-Oxo-3,4-Dihydrophthalazin-1-Ylmethyl)Benzoic Acid
CAS: 763114-26-7 · C16H11FN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 763114-26-7
- Molecular Formula
- C16H11FN2O3
- Molecular Mass
- 298.27 g/mol
Identifiers
CAS Registry Number
763114-26-7
SMILES
O=C(O)c1cc(Cc2nnc(O)c3ccccc23)ccc1F
InChI Key
PAXLJNGPFJEKQX-UHFFFAOYSA-N
InChI
InChI=1S/C16H11FN2O3/c17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h1-7H,8H2,(H,19,20)(H,21,22)
Names and Synonyms
- 2-Fluoro-5-(4-Oxo-3,4-Dihydrophthalazin-1-Ylmethyl)Benzoic Acid Synonym
- Benzoic acid, 5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluoro- Synonym
- 5-[(3,4-Dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzoic acid Synonym
- 2-Fluoro-5-(4-oxo-3,4-dihydrophthalazin-1-ylmethyl)benzoic acid Synonym
- 2-Fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.27 g/mol | CAS Common Chemistry |
| 298.273 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1F)CC2=NNC(=O)C=3C=CC=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C16H11FN2O3/c17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h1-7H,8H2,(H,19,20)(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=PAXLJNGPFJEKQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-5-(4-oxo-3,4-dihydrophthalazin-1-ylmethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 83.31 Ų | RDKit |
| 82.25 Ų | chempirical lib | |
| LogP | 2.7635000000000014 | RDKit |
| 2.7635 | RDKit | |
| Molar Refractivity | 77.36810000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 298.07537043200006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 298.27 g/mol. Edit any field — others recompute live.
