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 |
|---|---|---|---|---|---|
| 4eft_ligand_1_1.mol2 | 4eft | 0.416667 | -5.42 | CCC#N | 4 |
| 4ivd_ligand_1_3.mol2 | 4ivd | 0.416667 | -5.40 | CCC#N | 4 |
| 6prc_ligand_frag_2.mol2 | 6prc | 0.416667 | -5.36 | C(C#N)C | 4 |
| 7prc_ligand_frag_2.mol2 | 7prc | 0.416667 | -5.34 | C(C#N)C | 4 |
| 2nqg_ligand_1_6.mol2 | 2nqg | 0.416667 | -5.31 | CCC#N | 4 |
| 4mao_ligand_1_1.mol2 | 4mao | 0.416667 | -5.28 | C(C#N)C | 4 |
| 4jg7_ligand_1_2.mol2 | 4jg7 | 0.416667 | -5.19 | CCC#N | 4 |
| 4jg8_ligand_1_3.mol2 | 4jg8 | 0.416667 | -5.16 | C(C#N)C | 4 |
| 5c6o_ligand_1_4.mol2 | 5c6o | 0.416667 | -5.16 | C(C#N)C | 4 |
116 ,
12
