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4-Butyrylamino-3-Methyl-5-Nitrobenzoic Acid Methyl Ester
CAS: 152628-01-8 | C13H16N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
152628-01-8
Molecular Formula:
C13H16N2O5
Molecular Mass:
280.28 g/mol
Names and Synonyms:
4-Butyrylamino-3-Methyl-5-Nitrobenzoic Acid Methyl Ester
Benzoic acid, 3-methyl-5-nitro-4-[(1-oxobutyl)amino]-, methyl ester
4-Butyrylamino-3-methyl-5-nitrobenzoic acid methyl ester
Identifiers:
SMILES:
CCCC(O)=Nc1c(C)cc(C(=O)OC)cc1[N+](=O)[O-]
InChI:
InChI=1S/C13H16N2O5/c1-4-5-11(16)14-12-8(2)6-9(13(17)20-3)7-10(12)15(18)19/h6-7H,4-5H2,1-3H3,(H,14,16)
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 | 280.28 g/mol | CAS Common Chemistry |
| 280.28000000000003 g/mol | RDKit | |
| 280.105921612 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=C(C(NC(=O)CCC)=C(C1)C)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N2O5/c1-4-5-11(16)14-12-8(2)6-9(13(17)20-3)7-10(12)15(18)19/h6-7H,4-5H2,1-3H3,(H,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=IGCBUUTXGYCQAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Butyrylamino-3-methyl-5-nitrobenzoic acid methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 102.03 Ų | RDKit |
| LogP | 3.0779200000000015 | RDKit |
| Molar Refractivity | 73.80470000000003 | RDKit |
