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Molecule
Dimethyl 5-Nitroisophthalate
CAS: 13290-96-5 · C10H9NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13290-96-5
- Molecular Formula
- C10H9NO6
- Molecular Mass
- 239.18 g/mol
Identifiers
CAS Registry Number
13290-96-5
SMILES
COC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChI Key
GGTSJKFPGKFLCZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3
Names and Synonyms
- Dimethyl 5-Nitroisophthalate Synonym
- 1,3-Benzenedicarboxylic acid, 5-nitro-, 1,3-dimethyl ester Synonym
- Isophthalic acid, 5-nitro-, dimethyl ester Synonym
- 1,3-Benzenedicarboxylic acid, 5-nitro-, dimethyl ester Synonym
- Dimethyl 5-nitroisophthalate Synonym
- 5-Nitroisophthalic acid dimethyl ester Synonym
- Dimethyl 5-nitrobenzene-1,3-dicarboxylate Synonym
- 5-Nitrobenzene-1,3-dicarboxylic acid dimethyl ester Synonym
- NSC 93786 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.18 g/mol | CAS Common Chemistry |
| 239.183 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=C(C=C(C1)N(=O)=O)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GGTSJKFPGKFLCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-121 °C | CAS Common Chemistry |
| Name | Dimethyl 5-nitroisophthalate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.74000000000001 Ų | RDKit |
| 95.74 Ų | RDKit | |
| 90.9 Ų | chempirical lib | |
| LogP | 1.168 | RDKit |
| Molar Refractivity | 55.77540000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 239.042987008 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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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.
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MW = 239.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO6.
