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Chemical ID: 6301739
Chemical ID:
6301739
Name [?]:
2-(4-bromo-5-methyl-3-nitro-pyrazol-1-yl)-N-(cyanomethyl)acetamide
SMILES [?]:
Cc1c(c(nn1CC(=O)NCC#N)[N+](=O)[O-])Br
InChi [?]:
InChI=1/C8H8BrN5O3/c1-5-7(9)8(14(16)17)12-13(5)4-6(15)11-3-2-10/h3-4H2,1H3,(H,11,15)
InChi Info:
AuxInfo=1/1/N:1,12,11,7,2,8,3,4,17,13,10,5,6,14,9,15,16/E:(16,17)/CRV:14.5/rA:17nCCCCNNCCONCCNN+OO-Br/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s8;s10;s11;t12;s4;d14;s14;s3;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H8BrN5O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.23962 |
Area: | 441.824 |
Solvation: | -8.80597 |
Coulombic: | -41.8215 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 302.085 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.31 |
LogP (Chemaxon): | 0.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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