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Molecule
1,1-Dimethylethyl 2-[[4-(2-Pyridinyl)Phenyl]Methylene]Hydrazinecarboxylate
CAS: 198904-84-6 · C17H19N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 198904-84-6
- Molecular Formula
- C17H19N3O2
- Molecular Mass
- 297.36 g/mol
Identifiers
CAS Registry Number
198904-84-6
SMILES
CC(C)(C)OC(O)=NN=Cc1ccc(-c2ccccn2)cc1
InChI Key
PIYYEQIVVRRORO-UHFFFAOYSA-N
InChI
InChI=1S/C17H19N3O2/c1-17(2,3)22-16(21)20-19-12-13-7-9-14(10-8-13)15-6-4-5-11-18-15/h4-12H,1-3H3,(H,20,21)
Names and Synonyms
- 1,1-Dimethylethyl 2-[[4-(2-Pyridinyl)Phenyl]Methylene]Hydrazinecarboxylate Systematic Name
- Hydrazinecarboxylic acid, 2-[[4-(2-pyridinyl)phenyl]methylene]-, 1,1-dimethylethyl ester Synonym
- Hydrazinecarboxylic acid, [[4-(2-pyridinyl)phenyl]methylene]-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 2-[[4-(2-pyridinyl)phenyl]methylene]hydrazinecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.36 g/mol | CAS Common Chemistry |
| 297.358 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NN=CC=1C=CC(=CC1)C2=NC=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N3O2/c1-17(2,3)22-16(21)20-19-12-13-7-9-14(10-8-13)15-6-4-5-11-18-15/h4-12H,1-3H3,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=PIYYEQIVVRRORO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 2-[[4-(2-pyridinyl)phenyl]methylene]hydrazinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.07 Ų | RDKit |
| 66.54 Ų | chempirical lib | |
| LogP | 3.811600000000002 | RDKit |
| 3.8116 | RDKit | |
| Molar Refractivity | 88.16880000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 297.147726848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 297.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H19N3O2.
