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Molecule
4-(Acetylamino)-3-Nitrobenzoic Acid
CAS: 1539-06-6 · C9H8N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1539-06-6
- Molecular Formula
- C9H8N2O5
- Molecular Mass
- 224.17 g/mol
Identifiers
CAS Registry Number
1539-06-6
SMILES
CC(O)=Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChI Key
BRQIMWBIZLRLSV-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2O5/c1-5(12)10-7-3-2-6(9(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)
Names and Synonyms
- 4-(Acetylamino)-3-Nitrobenzoic Acid Systematic Name
- Benzoic acid, 4-(acetylamino)-3-nitro- Synonym
- Benzoic acid, 4-acetamido-3-nitro- Synonym
- 4-(Acetylamino)-3-nitrobenzoic acid Synonym
- 4-Acetamido-3-nitrobenzoic acid Synonym
- NSC 190738 Synonym
- 3-Nitro-4-acetamidobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.17 g/mol | CAS Common Chemistry |
| 224.17199999999997 g/mol | RDKit | |
| 224.172 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(NC(=O)C)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2O5/c1-5(12)10-7-3-2-6(9(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=BRQIMWBIZLRLSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 219 °C | CAS Common Chemistry |
| Name | 4-(Acetylamino)-3-nitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 113.03 Ų | RDKit |
| 108.19 Ų | chempirical lib | |
| LogP | 1.9009 | RDKit |
| Molar Refractivity | 55.453500000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 224.043321356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
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.
External Resources
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MW = 224.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8N2O5.
