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4-(Methylamino)-3-Nitrobenzoic Acid
CAS: 41263-74-5 | C8H8N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41263-74-5
Molecular Formula:
C8H8N2O4
Molecular Mass:
196.16 g/mol
Names and Synonyms:
4-(Methylamino)-3-Nitrobenzoic Acid
Benzoic acid, 4-(methylamino)-3-nitro-
4-(Methylamino)-3-nitrobenzoic acid
NSC 138300
3-Nitro-4-methylaminobenzoic acid
Identifiers:
SMILES:
CNc1ccc(C(=O)O)cc1[N+](=O)[O-]
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.16 g/mol | CAS Common Chemistry |
| 196.16199999999998 g/mol | RDKit | |
| 196.048406736 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 |
| LogP | 1.3346999999999998 | RDKit |
| Molar Refractivity | 49.6024 | RDKit |
