Back to Search
Molecule
4-Amino-3-Nitrobenzophenone
CAS: 31431-19-3 · C13H10N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31431-19-3
- Molecular Formula
- C13H10N2O3
- Molecular Mass
- 242.23 g/mol
Identifiers
CAS Registry Number
31431-19-3
SMILES
Nc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChI Key
NGOOFAMQPUEDJM-UHFFFAOYSA-N
InChI
InChI=1S/C13H10N2O3/c14-11-7-6-10(8-12(11)15(17)18)13(16)9-4-2-1-3-5-9/h1-8H,14H2
Names and Synonyms
- 4-Amino-3-Nitrobenzophenone Synonym
- Methanone, (4-amino-3-nitrophenyl)phenyl- Synonym
- Benzophenone, 4-amino-3-nitro- Synonym
- (4-Amino-3-nitrophenyl)phenylmethanone Synonym
- 4-Benzoyl-2-nitroaniline Synonym
- 2-Nitro-4-benzoylaniline Synonym
- 4-Amino-3-nitrobenzophenone Synonym
- 3-Nitro-4-aminobenzophenone 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=C(N)C(=C2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H10N2O3/c14-11-7-6-10(8-12(11)15(17)18)13(16)9-4-2-1-3-5-9/h1-8H,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NGOOFAMQPUEDJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139-141 °C | CAS Common Chemistry |
| Name | 4-Amino-3-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 | 86.23 Ų | RDKit |
| 81.39 Ų | chempirical lib | |
| LogP | 2.4080000000000004 | RDKit |
| 2.408 | RDKit | |
| Molar Refractivity | 67.3833 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
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.
External Resources
Convert
Quick conversion
MW = 242.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10N2O3.
