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5,6-Diaminobenzimidazolone
CAS: 55621-49-3 | C7H8N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55621-49-3
Molecular Formula:
C7H8N4O
Molecular Mass:
164.17 g/mol
Names and Synonyms:
5,6-Diaminobenzimidazolone
2H-Benzimidazol-2-one, 5,6-diamino-1,3-dihydro-
2-Benzimidazolinone, 5,6-diamino-
5,6-Diamino-1,3-dihydro-2H-benzimidazol-2-one
5,6-Diamino-2(3H)-benzimidazolone
5,6-Diamino-2-benzimidazolone
5,6-Diaminobenzimidazolone
Identifiers:
SMILES:
Nc1cc2nc(O)[nH]c2cc1N
InChI:
InChI=1S/C7H8N4O/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H,8-9H2,(H2,10,11,12)
Key Properties
Melting Point
>300 °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 | 164.17 g/mol | CAS Common Chemistry |
| 164.168 g/mol | RDKit | |
| 164.069810876 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC(N)=C(N)C=C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N4O/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H,8-9H2,(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BRISYWKBJNSDPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 5,6-Diaminobenzimidazolone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 100.95 Ų | RDKit |
| LogP | 0.43290000000000006 | RDKit |
| Molar Refractivity | 46.5833 | RDKit |
