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Molecule
Methyl 4-Amino-3-Nitrobenzoate
CAS: 3987-92-6 · C8H8N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3987-92-6
- Molecular Formula
- C8H8N2O4
- Molecular Mass
- 196.16 g/mol
Identifiers
CAS Registry Number
3987-92-6
SMILES
COC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChI Key
HNTLUEZVPLRQEV-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,9H2,1H3
Names and Synonyms
- Methyl 4-Amino-3-Nitrobenzoate Synonym
- Benzoic acid, 4-amino-3-nitro-, methyl ester Synonym
- 4-Methoxycarbonyl-2-nitroaniline Synonym
- Methyl 4-amino-3-nitrobenzoate Synonym
- 4-Amino-3-nitrobenzoic acid methyl ester Synonym
- Methyl 3-nitro-4-aminobenzoate Synonym
- 1-Amino-2-nitro-4-(methoxycarbonyl)benzene Synonym
- 2-Nitro-4-carbomethoxyaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.16 g/mol | CAS Common Chemistry |
| 196.162 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(N)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HNTLUEZVPLRQEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204-207 °C | CAS Common Chemistry |
| Name | Methyl 4-amino-3-nitrobenzoate | 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 | 95.46000000000001 Ų | RDKit |
| 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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| 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.
