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1-Pyrrolidineacetic Acid, 2-Oxo-4-Phenyl-, Hydrazide
CAS: 77472-71-0 | C12H15N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77472-71-0
Molecular Formula:
C12H15N3O2
Molecular Mass:
233.27 g/mol
Names and Synonyms:
1-Pyrrolidineacetic Acid, 2-Oxo-4-Phenyl-, Hydrazide
1-Pyrrolidineacetic acid, 2-oxo-4-phenyl-, hydrazide
2-Oxo-4-phenylpyrrolidine-1-acetic acid hydrazide
Identifiers:
SMILES:
NN=C(O)CN1CC(c2ccccc2)CC1=O
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)
Key Properties
Melting Point
154-155 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.27 g/mol | CAS Common Chemistry |
| 233.27100000000002 g/mol | RDKit | |
| 233.11642672 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 |
| LogP | 0.8326999999999996 | RDKit |
| Molar Refractivity | 64.63120000000002 | RDKit |
