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Bromisoval
CAS: 496-67-3 | C6H11BrN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
496-67-3
Molecular Formula:
C6H11BrN2O2
Molecular Weight:
223.07000000000002 g/mol
Names and Synonyms:
Bromisoval
Common Name
α-Bromoisovaleric acid ureide
Synonym
Bromovaleroylurea
Synonym
Uvaleral
Synonym
Pivadorn
Synonym
Pivadorm
Synonym
Isobromyl
Synonym
Dormigene
Synonym
BVU
Synonym
Brovarin
Synonym
Brovalurea
Synonym
Brovalin
Synonym
Bromyl
Synonym
Bromvaletone
Synonym
Bromvalerylurea
Synonym
Bromural
Synonym
Bromovalerylurea
Synonym
2-Bromo-3-methylbutyrylurea
Synonym
(α-Bromoisovaleryl)urea
Synonym
α-Bromoisovaleroylurea
Synonym
α-Bromo-β-dimethylpropanoylurea
Synonym
Bromisovalum
Synonym
Bromisoval
Synonym
Alluval
Synonym
N-(Aminocarbonyl)-2-bromo-3-methylbutanamide
Synonym
Urea, (2-bromo-3-methylbutyryl)-
Synonym
2-Bromo-N-carbamoyl-3-methylbutanamide
Synonym
(2-Bromo-3-methylbutanoyl)urea
Synonym
Somnurol
Synonym
Bromuvan
Synonym
(±)-Bromisoval
Synonym
(RS)-2-Bromoisovalerylurea
Synonym
2-Bromoisovalerylurea
Synonym
Bromisovalerylurea
Synonym
Bromovalerocarbamide
Synonym
Alural
Synonym
Upiol
Synonym
Dibroluur
Synonym
Bromoxil
Synonym
Butanamide, N-(aminocarbonyl)-2-bromo-3-methyl-
Synonym
Dagrabromyl
Synonym
Abroval
Synonym
Bromizoval
Synonym
α-Bromisovalerylurea
Synonym
Bromocarbamide
Synonym
Calmotin
Synonym
Bromoval
Synonym
Bromvalurea
Synonym
Bromcarbamide
Synonym
Bromoisovalum
Synonym
Bromaral
Synonym
Identifiers:
SMILES:
CC(C)C(Br)C(O)=NC(=N)O
InChI:
InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 223.07 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Bromisoval None | Legacy Database |
| cas-canonical-smile | O=C(N)NC(=O)C(Br)C(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=CMCCHHWTTBEZNM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 154 °C None | Legacy Database |
| cas-name | Bromovalerylurea None | Legacy Database |
| wikipedia-name | Bromisoval None | Legacy Database |
| LogP | 1.8551700000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 223.07000000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 222.000389692 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 76.67 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 47.97230000000001 | RDKit |