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Molecule
1-Methyl 5-Nitro-1,3-Benzenedicarboxylate
CAS: 1955-46-0 · C9H7NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1955-46-0
- Molecular Formula
- C9H7NO6
- Molecular Mass
- 225.16 g/mol
Identifiers
CAS Registry Number
1955-46-0
SMILES
COC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChI Key
ZCRNIIJXDRYWDU-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO6/c1-16-9(13)6-2-5(8(11)12)3-7(4-6)10(14)15/h2-4H,1H3,(H,11,12)
Names and Synonyms
- 1-Methyl 5-Nitro-1,3-Benzenedicarboxylate Systematic Name
- 3-Carbomethoxy-5-nitrobenzoic acid Synonym
- 5-Nitro-1,3-benzenedicarboxylic acid monomethyl ester Synonym
- 5-Nitroisophthalic acid monomethyl ester Synonym
- 3-Methoxycarbonyl-5-nitrobenzoic acid Synonym
- 3-Nitro-5-(methoxycarbonyl)benzoic acid Synonym
- 5-Nitroisophthalic acid methyl ester Synonym
- 5-Nitro-1,3-benzenedicarboxylic acid methyl ester Synonym
- Methyl 3-carboxy-5-nitrobenzoate Synonym
- 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester Synonym
- Isophthalic acid, 5-nitro-, monomethyl ester Synonym
- 1,3-Benzenedicarboxylic acid, 5-nitro-, monomethyl ester Synonym
- Isophthalic acid, 5-nitro-, methyl ester Synonym
- 1-Methyl 5-nitro-1,3-benzenedicarboxylate Synonym
- Monomethyl 5-nitroisophthalate Synonym
- Methyl hydrogen 5-nitroisophthalate Synonym
- 5-Nitro-3-(carbomethoxy)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.16 g/mol | CAS Common Chemistry |
| 225.156 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(C=C(C1)N(=O)=O)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO6/c1-16-9(13)6-2-5(8(11)12)3-7(4-6)10(14)15/h2-4H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZCRNIIJXDRYWDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-179 °C | CAS Common Chemistry |
| Name | 1-Methyl 5-nitro-1,3-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...
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 = 225.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO6.
