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Molecule
1-Methyl 5-Amino-1,3-Benzenedicarboxylate
CAS: 28179-47-7 · C9H9NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28179-47-7
- Molecular Formula
- C9H9NO4
- Molecular Mass
- 195.17 g/mol
Identifiers
CAS Registry Number
28179-47-7
SMILES
COC(=O)c1cc(N)cc(C(=O)O)c1
InChI Key
QGGKQIDRZUUHAR-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h2-4H,10H2,1H3,(H,11,12)
Names and Synonyms
- 1-Methyl 5-Amino-1,3-Benzenedicarboxylate Systematic Name
- 1,3-Benzenedicarboxylic acid, 5-amino-, 1-methyl ester Synonym
- Isophthalic acid, 5-amino-, monomethyl ester Synonym
- 1,3-Benzenedicarboxylic acid, 5-amino-, monomethyl ester Synonym
- 1-Methyl 5-amino-1,3-benzenedicarboxylate Synonym
- 3-Amino-5-methoxycarbonylbenzoic acid Synonym
- 3-Carbomethoxy-5-aminobenzoic acid Synonym
- 5-Aminobenzene-1,3-dicarboxylic acid monomethyl ester Synonym
- Monomethyl 5-aminoisophthalate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.17 g/mol | CAS Common Chemistry |
| 195.174 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(N)=CC(=C1)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h2-4H,10H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QGGKQIDRZUUHAR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl 5-amino-1,3-benzenedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.62 Ų | RDKit |
| LogP | 0.7536 | RDKit |
| Molar Refractivity | 49.153200000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 195.053157768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 195.17 g/mol. Edit any field — others recompute live.
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