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Molecule
2′-Hydroxy-3′-Nitro[1,1′-Biphenyl]-3-Carboxylic Acid
CAS: 376591-95-6 · C13H9NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 376591-95-6
- Molecular Formula
- C13H9NO5
- Molecular Mass
- 259.22 g/mol
Identifiers
CAS Registry Number
376591-95-6
SMILES
O=C(O)c1cccc(-c2cccc([N+](=O)[O-])c2O)c1
InChI Key
JCFPSTQCDAZKJN-UHFFFAOYSA-N
InChI
InChI=1S/C13H9NO5/c15-12-10(5-2-6-11(12)14(18)19)8-3-1-4-9(7-8)13(16)17/h1-7,15H,(H,16,17)
Names and Synonyms
- 2′-Hydroxy-3′-Nitro[1,1′-Biphenyl]-3-Carboxylic Acid Synonym
- [1,1′-Biphenyl]-3-carboxylic acid, 2′-hydroxy-3′-nitro- Synonym
- 2′-Hydroxy-3′-nitro[1,1′-biphenyl]-3-carboxylic acid Synonym
- 3′-Nitro-2′-hydroxybiphenyl-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.22 g/mol | CAS Common Chemistry |
| 259.217 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=C(C1)C=2C=CC=C(C2O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H9NO5/c15-12-10(5-2-6-11(12)14(18)19)8-3-1-4-9(7-8)13(16)17/h1-7,15H,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=JCFPSTQCDAZKJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2′-Hydroxy-3′-nitro[1,1′-biphenyl]-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 100.67 Ų | RDKit |
| 95.83 Ų | chempirical lib | |
| LogP | 2.6656000000000004 | RDKit |
| 2.6656 | RDKit | |
| Molar Refractivity | 67.15650000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 259.04807238800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 259.22 g/mol. Edit any field — others recompute live.
