Chemical ID: 6301739

Cc1c(c(nn1CC(=O)NCC#N)[N+](=O)[O-])Br
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

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Descriptor Annotations

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