Chemical ID: 4530284

c1cc(c(cc1C#N)[N+](=O)[O-])OCCCOc2ccc(cc2[N+](=O)[O-])C#N
Chemical ID:
4530284
Name [?]:
4-[3-(4-cyano-2-nitro-phenoxy)propoxy]-3-nitro-benzonitrile
SMILES [?]:
c1cc(c(cc1C#N)[N+](=O)[O-])OCCCOc2ccc(cc2[N+](=O)[O-])C#N
InChi [?]:
InChI=1/C17H12N4O6/c18-10-12-2-4-16(14(8-12)20(22)23)26-6-1-7-27-17-5-3-13(11-19)9-15(17)21(24)25/h2-5,8-9H,1,6-7H2
InChi Info:
AuxInfo=1/0/N:14,1,19,2,18,13,15,5,21,7,26,6,20,4,22,3,17,8,27,9,23,10,11,24,25,12,16/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24,25)(26,27)/CRV:20.5,21.5/rA:27nCCCCCCCNN+OO-OCCCOCCCCCCN+OO-CN/rB:s1;d2;s3;d4;d1s5;s6;t7;s4;d9;s9;s3;s12;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s22;d23;s23;s20;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H12N4O6
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:-5.44241
Area:615.507
Solvation:-20.8301
Coulombic:-36.3446
Bond Count [?]
All:28
Single:18
Double:8
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:368.301
H-Bond Donors:0
H-Bond Acceptors:10
XLogP:3.01
LogP (Chemaxon):3.0

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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