Chemical ID: 5566768

c1cc(ccc1C#Cc2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-]
Chemical ID:
5566768
Name [?]:
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
SMILES [?]:
c1cc(ccc1C#Cc2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C14H8N2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H
InChi Info:
AuxInfo=1/0/N:7,8,1,5,10,14,2,4,11,13,6,9,3,12,18,15,19,20,16,17/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:15.5,16.5/rA:20nCCCCCCCCCCCCCCN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s6;t7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s3;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H8N2O4
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:-0.091196
Area:484.95
Solvation:-12.215
Coulombic:-24.7314
Bond Count [?]
All:21
Single:12
Double:8
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:268.224
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.16
LogP (Chemaxon):4.18

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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