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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
Names and Synonyms:
1-Methyl 5-Nitro-1,3-Benzenedicarboxylate
3-Carbomethoxy-5-nitrobenzoic acid
5-Nitro-1,3-benzenedicarboxylic acid monomethyl ester
5-Nitroisophthalic acid monomethyl ester
3-Methoxycarbonyl-5-nitrobenzoic acid
3-Nitro-5-(methoxycarbonyl)benzoic acid
5-Nitroisophthalic acid methyl ester
5-Nitro-1,3-benzenedicarboxylic acid methyl ester
Methyl 3-carboxy-5-nitrobenzoate
1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester
Isophthalic acid, 5-nitro-, monomethyl ester
1,3-Benzenedicarboxylic acid, 5-nitro-, monomethyl ester
Isophthalic acid, 5-nitro-, methyl ester
1-Methyl 5-nitro-1,3-benzenedicarboxylate
Monomethyl 5-nitroisophthalate
Methyl hydrogen 5-nitroisophthalate
5-Nitro-3-(carbomethoxy)benzoic acid
Identifiers:
SMILES:
COC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
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)
Key Properties
Melting Point
175-179 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.16 g/mol | CAS Common Chemistry |
| 225.156 g/mol | RDKit | |
| 225.027336944 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 |
| LogP | 1.0796 | RDKit |
| Molar Refractivity | 51.3952 | RDKit |
