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Molecule
2-Amino-5-Nitrobenzophenone
CAS: 1775-95-7 · C13H10N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1775-95-7
- Molecular Formula
- C13H10N2O3
- Molecular Mass
- 242.23 g/mol
Identifiers
CAS Registry Number
1775-95-7
SMILES
Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1
InChI Key
PZPZDEIASIKHPY-UHFFFAOYSA-N
InChI
InChI=1S/C13H10N2O3/c14-12-7-6-10(15(17)18)8-11(12)13(16)9-4-2-1-3-5-9/h1-8H,14H2
Names and Synonyms
- 2-Amino-5-Nitrobenzophenone Synonym
- Methanone, (2-amino-5-nitrophenyl)phenyl- Synonym
- Benzophenone, 2-amino-5-nitro- Synonym
- (2-Amino-5-nitrophenyl)phenylmethanone Synonym
- 2-Amino-5-nitrobenzophenone Synonym
- 5-Nitro-2-aminobenzophenone Synonym
- Ro 7-19990 Synonym
- 2-Benzoyl-4-nitroaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.23 g/mol | CAS Common Chemistry |
| 242.234 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC(=CC=C2N)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H10N2O3/c14-12-7-6-10(15(17)18)8-11(12)13(16)9-4-2-1-3-5-9/h1-8H,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PZPZDEIASIKHPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160.1 °C | CAS Common Chemistry |
| Name | 2-Amino-5-nitrobenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.22999999999999 Ų | RDKit |
| 86.23 Ų | RDKit | |
| 81.39 Ų | chempirical lib | |
| LogP | 2.4080000000000004 | RDKit |
| 2.408 | RDKit | |
| Molar Refractivity | 67.38330000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 242.06914218 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| 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 = 242.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10N2O3.
