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Molecule
1-Methyl 2-Nitro-1,4-Benzenedicarboxylate
CAS: 35092-89-8 · C9H7NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35092-89-8
- Molecular Formula
- C9H7NO6
- Molecular Mass
- 225.16 g/mol
Identifiers
CAS Registry Number
35092-89-8
SMILES
COC(=O)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChI Key
MIIADZYPHVTLPR-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO6/c1-16-9(13)6-3-2-5(8(11)12)4-7(6)10(14)15/h2-4H,1H3,(H,11,12)
Names and Synonyms
- 1-Methyl 2-Nitro-1,4-Benzenedicarboxylate Synonym
- 1,4-Benzenedicarboxylic acid, 2-nitro-, 1-methyl ester Synonym
- 1-Methyl 2-nitro-1,4-benzenedicarboxylate Synonym
- 4-Methoxycarbonyl-3-nitrobenzoic acid Synonym
- NSC 151109 Synonym
- 2-Nitroterephthalic acid 1-methyl ester Synonym
- 1-Methyl 2-nitroterephthalate Synonym
- Methyl 4-carboxy-2-nitrobenzoate Synonym
- 1-Nitrobenzene-2-methyloxycarbonyl-5-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.16 g/mol | CAS Common Chemistry |
| 225.15599999999998 g/mol | RDKit | |
| 225.156 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C(=O)OC)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO6/c1-16-9(13)6-3-2-5(8(11)12)4-7(6)10(14)15/h2-4H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=MIIADZYPHVTLPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177-179 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 1-Methyl 2-nitro-1,4-benzenedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.74000000000001 Ų | RDKit |
| 106.74 Ų | RDKit | |
| 101.9 Ų | chempirical lib | |
| LogP | 1.0796 | RDKit |
| Molar Refractivity | 51.3952 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 225.027336944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 225.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO6.
