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Molecule
(5R)-6-(4-Aminophenyl)-4,5-Dihydro-5-Methyl-3(2H)-Pyridazinone
CAS: 101328-85-2 · C11H13N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101328-85-2
- Molecular Formula
- C11H13N3O
- Molecular Mass
- 203.25 g/mol
Identifiers
CAS Registry Number
101328-85-2
SMILES
C[C@@H]1CC(O)=NN=C1c1ccc(N)cc1
InChI Key
GDMRFHZLKNYRRO-SSDOTTSWSA-N
InChI
InChI=1S/C11H13N3O/c1-7-6-10(15)13-14-11(7)8-2-4-9(12)5-3-8/h2-5,7H,6,12H2,1H3,(H,13,15)/t7-/m1/s1
Names and Synonyms
- (5R)-6-(4-Aminophenyl)-4,5-Dihydro-5-Methyl-3(2H)-Pyridazinone Synonym
- 3(2H)-Pyridazinone, 6-(4-aminophenyl)-4,5-dihydro-5-methyl-, (5R)- Synonym
- 3(2H)-Pyridazinone, 6-(4-aminophenyl)-4,5-dihydro-5-methyl-, (R)- Synonym
- (5R)-6-(4-Aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone Synonym
- OR 1855 Synonym
- (R)-6-(4-Aminophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one Synonym
- (5R)-6-(4-Aminophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one Synonym
- (R)-6-(4-Aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone Synonym
- (4R)-3-(4-Aminophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.25 g/mol | CAS Common Chemistry |
| 203.245 g/mol | RDKit | |
| Canonical SMILES | O=C1NN=C(C=2C=CC(N)=CC2)C(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N3O/c1-7-6-10(15)13-14-11(7)8-2-4-9(12)5-3-8/h2-5,7H,6,12H2,1H3,(H,13,15)/t7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GDMRFHZLKNYRRO-SSDOTTSWSA-N | CAS Common Chemistry |
| Melting Point | 201 °C | CAS Common Chemistry |
| Name | (5R)-6-(4-Aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.97 Ų | RDKit |
| LogP | 1.9692 | RDKit |
| Molar Refractivity | 61.236200000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 203.105862036 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
180
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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.
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MW = 203.25 g/mol. Edit any field — others recompute live.
