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Molecule
Bromisoval
CAS: 496-67-3 · C6H11BrN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 496-67-3
- Molecular Formula
- C6H11BrN2O2
- Molecular Mass
- 223.07 g/mol
Identifiers
CAS Registry Number
496-67-3
SMILES
CC(C)C(Br)C(O)=NC(=N)O
InChI Key
CMCCHHWTTBEZNM-UHFFFAOYSA-N
InChI
InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)
Names and Synonyms
- Bromisoval Common Name
- Butanamide, N-(aminocarbonyl)-2-bromo-3-methyl- Synonym
- Bromoxil Synonym
- Dibroluur Synonym
- Upiol Synonym
- Alural Synonym
- Bromovalerocarbamide Synonym
- Bromisovalerylurea Synonym
- 2-Bromoisovalerylurea Synonym
- (RS)-2-Bromoisovalerylurea Synonym
- (±)-Bromisoval Synonym
- Bromuvan Synonym
- Somnurol Synonym
- (2-Bromo-3-methylbutanoyl)urea Synonym
- 2-Bromo-N-carbamoyl-3-methylbutanamide Synonym
- Urea, (2-bromo-3-methylbutyryl)- Synonym
- N-(Aminocarbonyl)-2-bromo-3-methylbutanamide Synonym
- Alluval Synonym
- Bromisoval Synonym
- Bromisovalum Synonym
- α-Bromo-β-dimethylpropanoylurea Synonym
- α-Bromoisovaleroylurea Synonym
- (α-Bromoisovaleryl)urea Synonym
- 2-Bromo-3-methylbutyrylurea Synonym
- Bromovalerylurea Synonym
- Bromural Synonym
- Bromvalerylurea Synonym
- Bromvaletone Synonym
- Bromyl Synonym
- Brovalin Synonym
- Brovalurea Synonym
- Brovarin Synonym
- BVU Synonym
- Dormigene Synonym
- Isobromyl Synonym
- Pivadorm Synonym
- Pivadorn Synonym
- Uvaleral Synonym
- Bromovaleroylurea Synonym
- α-Bromoisovaleric acid ureide Synonym
- Bromaral Synonym
- Bromoisovalum Synonym
- Bromcarbamide Synonym
- Bromvalurea Synonym
- Bromoval Synonym
- Calmotin Synonym
- Bromocarbamide Synonym
- α-Bromisovalerylurea Synonym
- Bromizoval Synonym
- Abroval Synonym
- Dagrabromyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.07 g/mol | CAS Common Chemistry |
| 223.07000000000002 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromisoval | CAS Common Chemistry |
| Canonical SMILES | O=C(N)NC(=O)C(Br)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=CMCCHHWTTBEZNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154 °C | CAS Common Chemistry |
| Name | Bromovalerylurea | CAS Common Chemistry |
| Bromisoval | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 76.67 Ų | RDKit |
| LogP | 1.8551700000000002 | RDKit |
| 1.8552 | RDKit | |
| Molar Refractivity | 47.97230000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 222.000389692 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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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.
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MW = 223.07 g/mol. Edit any field — others recompute live.
