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Molecule
5,6-Diaminobenzimidazolone
CAS: 55621-49-3 · C7H8N4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55621-49-3
- Molecular Formula
- C7H8N4O
- Molecular Mass
- 164.17 g/mol
Identifiers
CAS Registry Number
55621-49-3
SMILES
Nc1cc2nc(O)[nH]c2cc1N
InChI Key
BRISYWKBJNSDPL-UHFFFAOYSA-N
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)
Names and Synonyms
- 5,6-Diaminobenzimidazolone Systematic Name
- 2H-Benzimidazol-2-one, 5,6-diamino-1,3-dihydro- Synonym
- 2-Benzimidazolinone, 5,6-diamino- Synonym
- 5,6-Diamino-1,3-dihydro-2H-benzimidazol-2-one Synonym
- 5,6-Diamino-2(3H)-benzimidazolone Synonym
- 5,6-Diamino-2-benzimidazolone Synonym
- 5,6-Diaminobenzimidazolone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.17 g/mol | CAS Common Chemistry |
| 164.168 g/mol | RDKit | |
| 165.176 g/mol | chempirical lib | |
| 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 |
| 96.63 Ų | chempirical lib | |
| LogP | 0.43290000000000006 | RDKit |
| 0.4329 | RDKit | |
| Molar Refractivity | 46.5833 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 164.069810876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 164.17 g/mol. Edit any field — others recompute live.
