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Chemical ID: 7210568
Chemical ID:
7210568
Name [?]:
2-bromo-6-nitro-terephthalate
SMILES [?]:
c1c(cc(c(c1[N+](=O)[O-])C(=O)[O-])Br)C(=O)[O-]
InChi [?]:
InChI=1/C8H4BrNO6/c9-4-1-3(7(11)12)2-5(10(15)16)6(4)8(13)14/h1-2H,(H,11,12)(H,13,14)/p-2
InChi Info:
AuxInfo=1/1/N:3,1,2,4,6,5,14,10,13,7,15,16,11,12,8,9/E:(11,12)(13,14)(15,16)/CRV:10.5/rA:16nCCCCCCN+OO-COO-BrCOO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s5;d10;s10;s4;s2;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H2BrNO6-2 |
All Atoms: | 18 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -98.6118 |
Area: | 376.575 |
Solvation: | -108.026 |
Coulombic: | 11.2692 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 288.009 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 0.86 |
LogP (Chemaxon): | 1.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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