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Molecule
Nirvanol
CAS: 631-07-2 · C11H12N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 631-07-2
- Molecular Formula
- C11H12N2O2
- Molecular Mass
- 204.23 g/mol
Identifiers
CAS Registry Number
631-07-2
SMILES
CCC1(c2ccccc2)N=C(O)N=C1O
InChI Key
UDTWZFJEMMUFLC-UHFFFAOYSA-N
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)
Names and Synonyms
- Nirvanol Common Name
- 2,4-Imidazolidinedione, 5-ethyl-5-phenyl- Synonym
- Hydantoin, 5-ethyl-5-phenyl- Synonym
- 5-Ethyl-5-phenyl-2,4-imidazolidinedione Synonym
- 5-Ethyl-5-phenylhydantoin Synonym
- Nirvanol Synonym
- 5-Phenyl-5-ethylhydantoin Synonym
- Ethylphenylhydantoin Synonym
- Desmethylmephenytoin Synonym
- Normephenytoin Synonym
- (RS)-5-Ethyl-5-phenyl-2,4-imidazolidinedione Synonym
- NSC 150466 Synonym
- NSC 33388 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.23 g/mol | CAS Common Chemistry |
| 204.22899999999996 g/mol | RDKit | |
| 204.229 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 204.089877624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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40
20
0 ppm
| 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 = 204.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12N2O2.
