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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
α-Bromoisovaleric acid ureide
Bromovaleroylurea
Uvaleral
Pivadorn
Pivadorm
Isobromyl
Dormigene
BVU
Brovarin
Brovalurea
Brovalin
Bromyl
Bromvaletone
Bromvalerylurea
Bromural
Bromovalerylurea
2-Bromo-3-methylbutyrylurea
(α-Bromoisovaleryl)urea
α-Bromoisovaleroylurea
α-Bromo-β-dimethylpropanoylurea
Bromisovalum
Bromisoval
Alluval
N-(Aminocarbonyl)-2-bromo-3-methylbutanamide
Urea, (2-bromo-3-methylbutyryl)-
2-Bromo-N-carbamoyl-3-methylbutanamide
(2-Bromo-3-methylbutanoyl)urea
Somnurol
Bromuvan
(±)-Bromisoval
(RS)-2-Bromoisovalerylurea
2-Bromoisovalerylurea
Bromisovalerylurea
Bromovalerocarbamide
Alural
Upiol
Dibroluur
Bromoxil
Butanamide, N-(aminocarbonyl)-2-bromo-3-methyl-
Dagrabromyl
Abroval
Bromizoval
α-Bromisovalerylurea
Bromocarbamide
Calmotin
Bromoval
Bromvalurea
Bromcarbamide
Bromoisovalum
Bromaral
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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.8551700000000002 | RDKit |
| 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 47.97230000000001 | RDKit |
