Chemical ID: 5805846

COC1=CC2(CC(C1)(CN(C2)CCBr)[N+](=O)[O-])[N+](=O)[O-]
Chemical ID:
5805846
Name [?]:
3-(2-bromoethyl)-7-methoxy-1,5-dinitro-3-azabicyclo[3.3.1]non-7-ene
SMILES [?]:
COC1=CC2(CC(C1)(CN(C2)CCBr)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C11H16BrN3O5/c1-20-9-4-10(14(16)17)6-11(5-9,15(18)19)8-13(7-10)3-2-12/h4H,2-3,5-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,4,8,6,11,9,3,5,7,14,10,18,15,19,20,16,17,2/E:(16,17)(18,19)/CRV:14.5,15.5/rA:20cCOCCCCCCCNCCCBrN+OO-N+OO-/rB:s1;s2;d3;s4;s5;s6;s3s7;s7;s9;s5s10;s10;s12;s13;s7;d15;s15;s5;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H16BrN3O5
All Atoms:20
Heavy Atoms:20
Chiral Atoms:3
ZAP Information [?]
Total:-2.45141
Area:460.855
Solvation:-13.9728
Coulombic:-28.1906
Bond Count [?]
All:21
Single:18
Double:3
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:350.166
H-Bond Donors:0
H-Bond Acceptors:8
XLogP:1.21
LogP (Chemaxon):-0.05

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