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Molecule
1-Pyrrolidineacetic Acid, 2-Oxo-4-Phenyl-, Hydrazide
CAS: 77472-71-0 · C12H15N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77472-71-0
- Molecular Formula
- C12H15N3O2
- Molecular Mass
- 233.27 g/mol
Identifiers
CAS Registry Number
77472-71-0
SMILES
NN=C(O)CN1CC(c2ccccc2)CC1=O
InChI Key
AXQUMNYYLGUJIZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N3O2/c13-14-11(16)8-15-7-10(6-12(15)17)9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,16)
Names and Synonyms
- 1-Pyrrolidineacetic Acid, 2-Oxo-4-Phenyl-, Hydrazide Synonym
- 1-Pyrrolidineacetic acid, 2-oxo-4-phenyl-, hydrazide Synonym
- 2-Oxo-4-phenylpyrrolidine-1-acetic acid hydrazide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.27 g/mol | CAS Common Chemistry |
| 233.27100000000002 g/mol | RDKit | |
| 233.271 g/mol | RDKit | |
| Canonical SMILES | O=C(NN)CN1C(=O)CC(C=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N3O2/c13-14-11(16)8-15-7-10(6-12(15)17)9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=AXQUMNYYLGUJIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154-155 °C | CAS Common Chemistry |
| Name | 1-Pyrrolidineacetic acid, 2-oxo-4-phenyl-, hydrazide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.92 Ų | RDKit |
| 78.69 Ų | chempirical lib | |
| LogP | 0.8326999999999996 | RDKit |
| 0.8327 | RDKit | |
| Molar Refractivity | 64.63120000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 233.11642672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
External Resources
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MW = 233.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15N3O2.
