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Molecule
4,6-Diaminoresorcinol
CAS: 15791-87-4 · C6H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15791-87-4
- Molecular Formula
- C6H8N2O2
- Molecular Mass
- 140.14 g/mol
Identifiers
CAS Registry Number
15791-87-4
SMILES
Nc1cc(N)c(O)cc1O
InChI Key
DPYROBMRMXHROQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H,7-8H2
Names and Synonyms
- 4,6-Diaminoresorcinol Synonym
- 1,3-Benzenediol, 4,6-diamino- Synonym
- Resorcinol, 4,6-diamino- Synonym
- 4,6-Diamino-1,3-benzenediol Synonym
- 4,6-Diaminoresorcinol Synonym
- 1,3-Diamino-4,6-dihydroxybenzene Synonym
- 1,3-Dihydroxy-4,6-diaminobenzene Synonym
- 4,6-Diaminoresorcin Synonym
- 2,4-Diaminobenzene-1,5-diol Synonym
- 5-Hydroxy-2,4-diaminophenol Synonym
- 4,6-Diamino-1,3-dihydroxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.14 g/mol | CAS Common Chemistry |
| 140.142 g/mol | RDKit | |
| Canonical SMILES | OC=1C=C(O)C(N)=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DPYROBMRMXHROQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,6-Diaminoresorcinol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.5 Ų | RDKit |
| LogP | 0.26220000000000004 | RDKit |
| 0.2622 | RDKit | |
| Molar Refractivity | 38.59640000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 140.058577496 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
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MW = 140.14 g/mol. Edit any field — others recompute live.
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