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Molecule
4-(Methylamino)-3-Nitrobenzoic Acid
CAS: 41263-74-5 · C8H8N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41263-74-5
- Molecular Formula
- C8H8N2O4
- Molecular Mass
- 196.16 g/mol
Identifiers
CAS Registry Number
41263-74-5
SMILES
CNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChI Key
KSMLIIWEQBYUKA-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O4/c1-9-6-3-2-5(8(11)12)4-7(6)10(13)14/h2-4,9H,1H3,(H,11,12)
Names and Synonyms
- 4-(Methylamino)-3-Nitrobenzoic Acid Systematic Name
- Benzoic acid, 4-(methylamino)-3-nitro- Synonym
- 4-(Methylamino)-3-nitrobenzoic acid Synonym
- NSC 138300 Synonym
- 3-Nitro-4-methylaminobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.16 g/mol | CAS Common Chemistry |
| 196.16199999999998 g/mol | RDKit | |
| 196.162 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(NC)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O4/c1-9-6-3-2-5(8(11)12)4-7(6)10(13)14/h2-4,9H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KSMLIIWEQBYUKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Methylamino)-3-nitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.47 Ų | RDKit |
| 87.63 Ų | chempirical lib | |
| LogP | 1.3346999999999998 | RDKit |
| 1.3347 | RDKit | |
| Molar Refractivity | 49.6024 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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4
3
2
1
0 ppm
| 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 = 196.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2O4.
