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Molecule
Methyl 2-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-3-Nitrobenzoate
CAS: 57113-90-3 · C13H16N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57113-90-3
- Molecular Formula
- C13H16N2O6
- Molecular Mass
- 296.28 g/mol
Identifiers
CAS Registry Number
57113-90-3
SMILES
COC(=O)c1cccc([N+](=O)[O-])c1N=C(O)OC(C)(C)C
InChI Key
VEDIIGMQOAWKGH-UHFFFAOYSA-N
InChI
InChI=1S/C13H16N2O6/c1-13(2,3)21-12(17)14-10-8(11(16)20-4)6-5-7-9(10)15(18)19/h5-7H,1-4H3,(H,14,17)
Names and Synonyms
- Methyl 2-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-3-Nitrobenzoate Synonym
- Benzoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitro-, methyl ester Synonym
- Methyl 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitrobenzoate Synonym
- Methyl 2-(tert-butoxycarbonylamino)-3-nitrobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.28 g/mol | CAS Common Chemistry |
| 296.279 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC=1C(=CC=CC1N(=O)=O)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N2O6/c1-13(2,3)21-12(17)14-10-8(11(16)20-4)6-5-7-9(10)15(18)19/h5-7H,1-4H3,(H,14,17) | CAS Common Chemistry |
| InChI Key | InChIKey=VEDIIGMQOAWKGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitrobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.26 Ų | RDKit |
| 106.42 Ų | chempirical lib | |
| LogP | 2.742000000000001 | RDKit |
| 2.742 | RDKit | |
| Molar Refractivity | 74.99770000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 296.100836232 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 296.28 g/mol. Edit any field — others recompute live.
