ChemDB: Chemical Search
Download
Chemical ID: 7197358
Chemical ID:
7197358
Name [?]:
1-[(4-bromophenoxy)methyl]-3,5-dimethyl-4-nitro-pyrazole
SMILES [?]:
Cc1c(c(n(n1)COc2ccc(cc2)Br)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H12BrN3O3/c1-8-12(16(17)18)9(2)15(14-8)7-19-11-5-3-10(13)4-6-11/h3-6H,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,11,13,10,14,7,2,4,12,9,3,15,6,5,17,18,19,8/E:(3,4)(5,6)(17,18)/CRV:16.5/rA:19nCCCCNNCOCCCCCCBrCN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s12;s4;s3;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12BrN3O3 |
All Atoms: | 31 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.52025 |
Area: | 470.808 |
Solvation: | -7.24996 |
Coulombic: | -26.1148 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 326.146 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.73 |
LogP (Chemaxon): | 3.23 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|