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Nirvanol
CAS: 631-07-2 | C11H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
631-07-2
Molecular Formula:
C11H12N2O2
Molecular Mass:
204.23 g/mol
Names and Synonyms:
Nirvanol
2,4-Imidazolidinedione, 5-ethyl-5-phenyl-
Hydantoin, 5-ethyl-5-phenyl-
5-Ethyl-5-phenyl-2,4-imidazolidinedione
5-Ethyl-5-phenylhydantoin
Nirvanol
5-Phenyl-5-ethylhydantoin
Ethylphenylhydantoin
Desmethylmephenytoin
Normephenytoin
(RS)-5-Ethyl-5-phenyl-2,4-imidazolidinedione
NSC 150466
NSC 33388
Identifiers:
SMILES:
CCC1(c2ccccc2)N=C(O)N=C1O
InChI:
InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15)
Key Properties
Melting Point
197 °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 | 204.23 g/mol | CAS Common Chemistry |
| 204.22899999999996 g/mol | RDKit | |
| 204.089877624 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(N1)(C=2C=CC=CC2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=UDTWZFJEMMUFLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 197 °C | CAS Common Chemistry |
| Name | Nirvanol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 2.176 | RDKit |
| Molar Refractivity | 58.53860000000002 | RDKit |
