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Molecule
Benzoic Acid, 2-Amino-3-Nitro-, Methyl Ester
CAS: 57113-91-4 · C8H8N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57113-91-4
- Molecular Formula
- C8H8N2O4
- Molecular Mass
- 196.16 g/mol
Identifiers
CAS Registry Number
57113-91-4
SMILES
COC(=O)c1cccc([N+](=O)[O-])c1N
InChI Key
HDCLJQZLTMJECA-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O4/c1-14-8(11)5-3-2-4-6(7(5)9)10(12)13/h2-4H,9H2,1H3
Names and Synonyms
- Benzoic Acid, 2-Amino-3-Nitro-, Methyl Ester Synonym
- Benzoic acid, 2-amino-3-nitro-, methyl ester Synonym
- Anthranilic acid, 3-nitro-, methyl ester Synonym
- Methyl 3-nitroanthranilate Synonym
- Methyl 2-Amino-3-nitrobenzoate Synonym
- 2-Amino-3-nitrobenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.16 g/mol | CAS Common Chemistry |
| 196.16199999999995 g/mol | RDKit | |
| 196.162 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=CC(=C1N)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O4/c1-14-8(11)5-3-2-4-6(7(5)9)10(12)13/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HDCLJQZLTMJECA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-96 °C | CAS Common Chemistry |
| Name | Benzoic acid, 2-amino-3-nitro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.46 Ų | RDKit |
| 90.62 Ų | chempirical lib | |
| LogP | 0.9635999999999998 | RDKit |
| 0.9636 | RDKit | |
| Molar Refractivity | 48.84830000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 196.048406736 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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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.
External Resources
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MW = 196.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2O4.
