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Molecule
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
Identifiers
CAS Registry Number
93-84-5
SMILES
O=[N+]([O-])c1ccc2nc(O)[nH]c2c1
InChI Key
DLJZIPVEVJOKHB-UHFFFAOYSA-N
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)
Names and Synonyms
- 1,3-Dihydro-5-Nitro-2H-Benzimidazol-2-One Synonym
- 2H-Benzimidazol-2-one, 1,3-dihydro-5-nitro- Synonym
- 2-Benzimidazolinone, 5-nitro- Synonym
- 1,3-Dihydro-5-nitro-2H-benzimidazol-2-one Synonym
- 5-Nitrobenzimidazol-2-one Synonym
- 5-Nitro-2-benzimidazolinone Synonym
- 2-Hydroxy-5-nitrobenzimidazole Synonym
- NSC 10380 Synonym
- 5-Nitro-1,3-dihydrobenzimidazol-2-one Synonym
- 5-Nitro-1,3-dihydro-2H-benzimidazol-2-one Synonym
- 5-Nitro-1,3-dihydro-2H-benzo[d]imidazol-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.14 g/mol | CAS Common Chemistry |
| 179.13500000000002 g/mol | RDKit | |
| 179.135 g/mol | RDKit | |
| 180.143 g/mol | chempirical lib | |
| 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 |
| 92.05 Ų | RDKit | |
| 82.89 Ų | chempirical lib | |
| LogP | 1.1766999999999996 | RDKit |
| 1.1767 | RDKit | |
| Molar Refractivity | 44.41290000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 179.03309102 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 179.14 g/mol. Edit any field — others recompute live.
