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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 Mass:
223.07 g/mol
Names and Synonyms:
Bromisoval
Butanamide, N-(aminocarbonyl)-2-bromo-3-methyl-
Bromoxil
Dibroluur
Upiol
Alural
Bromovalerocarbamide
Bromisovalerylurea
2-Bromoisovalerylurea
(RS)-2-Bromoisovalerylurea
(±)-Bromisoval
Bromuvan
Somnurol
(2-Bromo-3-methylbutanoyl)urea
2-Bromo-N-carbamoyl-3-methylbutanamide
Urea, (2-bromo-3-methylbutyryl)-
N-(Aminocarbonyl)-2-bromo-3-methylbutanamide
Alluval
Bromisoval
Bromisovalum
α-Bromo-β-dimethylpropanoylurea
α-Bromoisovaleroylurea
(α-Bromoisovaleryl)urea
2-Bromo-3-methylbutyrylurea
Bromovalerylurea
Bromural
Bromvalerylurea
Bromvaletone
Bromyl
Brovalin
Brovalurea
Brovarin
BVU
Dormigene
Isobromyl
Pivadorm
Pivadorn
Uvaleral
Bromovaleroylurea
α-Bromoisovaleric acid ureide
Bromaral
Bromoisovalum
Bromcarbamide
Bromvalurea
Bromoval
Calmotin
Bromocarbamide
α-Bromisovalerylurea
Bromizoval
Abroval
Dagrabromyl
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)
Key Properties
Melting Point
154 °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 | 223.07 g/mol | CAS Common Chemistry |
| 223.07000000000002 g/mol | RDKit | |
| 222.000389692 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 |
| Molar Refractivity | 47.97230000000001 | RDKit |
