Back to Search
1,3-Dihydro-5-Nitro-2H-Benzimidazol-2-One
CAS: 93-84-5 | C7H5N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93-84-5
Molecular Formula:
C7H5N3O3
Molecular Mass:
179.14 g/mol
Names and Synonyms:
1,3-Dihydro-5-Nitro-2H-Benzimidazol-2-One
2H-Benzimidazol-2-one, 1,3-dihydro-5-nitro-
2-Benzimidazolinone, 5-nitro-
1,3-Dihydro-5-nitro-2H-benzimidazol-2-one
5-Nitrobenzimidazol-2-one
5-Nitro-2-benzimidazolinone
2-Hydroxy-5-nitrobenzimidazole
NSC 10380
5-Nitro-1,3-dihydrobenzimidazol-2-one
5-Nitro-1,3-dihydro-2H-benzimidazol-2-one
5-Nitro-1,3-dihydro-2H-benzo[d]imidazol-2-one
Identifiers:
SMILES:
O=[N+]([O-])c1ccc2nc(O)[nH]c2c1
InChI:
InChI=1S/C7H5N3O3/c11-7-8-5-2-1-4(10(12)13)3-6(5)9-7/h1-3H,(H2,8,9,11)
Key Properties
Melting Point
308 °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 | 179.14 g/mol | CAS Common Chemistry |
| 179.13500000000002 g/mol | RDKit | |
| 179.03309102 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC=C(C=C2N1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N3O3/c11-7-8-5-2-1-4(10(12)13)3-6(5)9-7/h1-3H,(H2,8,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=DLJZIPVEVJOKHB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 308 °C | CAS Common Chemistry |
| Name | 1,3-Dihydro-5-nitro-2H-benzimidazol-2-one | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.05000000000001 Ų | RDKit |
| LogP | 1.1766999999999996 | RDKit |
| Molar Refractivity | 44.41290000000001 | RDKit |
