Chemical ID: 5569385

c1c(c(cc(c1C=CC(=O)O)[N+](=O)[O-])[N+](=O)[O-])C=CC(=O)O
Chemical ID:
5569385
Name [?]:
3-[5-(2-carboxyvinyl)-2,4-dinitro-phenyl]prop-2-enoic acid
SMILES [?]:
c1c(c(cc(c1C=CC(=O)O)[N+](=O)[O-])[N+](=O)[O-])C=CC(=O)O
InChi [?]:
InChI=1/C12H8N2O8/c15-11(16)3-1-7-5-8(2-4-12(17)18)10(14(21)22)6-9(7)13(19)20/h1-6H,(H,15,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:7,18,8,19,1,4,6,2,5,3,9,20,12,15,10,11,21,22,13,14,16,17/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20,21,22)/gE:(1,2)/CRV:13.5,14.5/rA:22nCCCCCCCCCOON+OO-N+OO-CCCOO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s5;d12;s12;s3;d15;s15;s2;w18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H8N2O8
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:-0.916073
Area:461.881
Solvation:-12.4631
Coulombic:-74.2256
Bond Count [?]
All:22
Single:13
Double:9
Rotors:6
Chiral:2
Rigid Segments:7
Chemical Properties
Molecular Weight:308.201
H-Bond Donors:2
H-Bond Acceptors:10
XLogP:1.33
LogP (Chemaxon):2.17

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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