Common name
(S)-2,3-dibromo-2-methylpropanenitrile
IUPAC name
(S)-2,3-dibromo-2-methylpropanenitrile
SMILES
[C@@](Br)(C#N)(CBr)C
Common name
(S)-2,3-dibromo-2-methylpropanenitrile
IUPAC name
(S)-2,3-dibromo-2-methylpropanenitrile
SMILES
[C@@](Br)(C#N)(CBr)C
INCHI
1S/C4H5Br2N/c1-4(6,2-5)3-7/h2H2,1H3/t4-/m1/s1
FORMULA
C4H5Br2N
Common name
(S)-2,3-dibromo-2-methylpropanenitrile
IUPAC name
(S)-2,3-dibromo-2-methylpropanenitrile
Molecular weight
226.897
clogP
1.639
clogS
-2.519
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
23.79
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03241 | bromothalonil |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1n8u_ligand_2_54.mol2 | 1n8u | 0.5 | -5.92 | CCCBr | 4 |
| 1n8v_ligand_2_54.mol2 | 1n8v | 0.5 | -5.92 | CCCBr | 4 |
| 1n8u_ligand_3_164.mol2 | 1n8u | 0.428571 | -6.13 | CCCCBr | 5 |
| 1n8v_ligand_3_164.mol2 | 1n8v | 0.428571 | -6.13 | CCCCBr | 5 |
| 4rg0_ligand_frag_7.mol2 | 4rg0 | 0.416667 | -5.98 | C(C#N)(C)C | 5 |
| 4g9c_ligand_frag_4.mol2 | 4g9c | 0.416667 | -5.89 | C(C)(C)C#N | 5 |
| 4fc0_ligand_frag_5.mol2 | 4fc0 | 0.416667 | -5.82 | C(C)(C)C#N | 5 |
| 2b5j_ligand_1_4.mol2 | 2b5j | 0.416667 | -5.63 | C(C#N)C | 4 |
| 4o2a_ligand_1_5.mol2 | 4o2a | 0.416667 | -5.57 | CCC#N | 4 |
116 ,
12
