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2,5-Dimethoxy-4-Nitrobenzenamine
CAS: 6313-37-7 | C8H10N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6313-37-7
Molecular Formula:
C8H10N2O4
Molecular Mass:
198.18 g/mol
Names and Synonyms:
2,5-Dimethoxy-4-Nitrobenzenamine
Benzenamine, 2,5-dimethoxy-4-nitro-
Aniline, 2,5-dimethoxy-4-nitro-
2,5-Dimethoxy-4-nitrobenzenamine
2,5-Dimethoxy-4-nitroaniline
3,6-Dimethoxy-4-nitroaniline
1-Amino-2,5-dimethoxy-4-nitrobenzene
NSC 39868
Identifiers:
SMILES:
COc1cc([N+](=O)[O-])c(OC)cc1N
InChI:
InChI=1S/C8H10N2O4/c1-13-7-4-6(10(11)12)8(14-2)3-5(7)9/h3-4H,9H2,1-2H3
Key Properties
Melting Point
152-153 °C
CAS Common Chemistry
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 | 198.18 g/mol | CAS Common Chemistry |
| 198.178 g/mol | RDKit | |
| 198.0640568 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(OC)C(N)=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O4/c1-13-7-4-6(10(11)12)8(14-2)3-5(7)9/h3-4H,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZTQGTYFYOODGOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152-153 °C | CAS Common Chemistry |
| Name | 2,5-Dimethoxy-4-nitrobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.62 Ų | RDKit |
| LogP | 1.1942 | RDKit |
| Molar Refractivity | 50.612800000000014 | RDKit |
