Chemical ID: 6503347

Cc1ccc(c(c1)Nc2c(cc(cc2[N+](=O)[O-])C(=O)O)[N+](=O)[O-])C
Chemical ID:
6503347
Name [?]:
4-(2,5-dimethylphenyl)amino-3,5-dinitro-benzoic acid
SMILES [?]:
Cc1ccc(c(c1)Nc2c(cc(cc2[N+](=O)[O-])C(=O)O)[N+](=O)[O-])C
InChi [?]:
InChI=1/C15H13N3O6/c1-8-3-4-9(2)11(5-8)16-14-12(17(21)22)6-10(15(19)20)7-13(14)18(23)24/h3-7,16H,1-2H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,24,3,4,7,11,13,2,5,12,6,10,14,9,18,8,21,15,19,20,22,23,16,17/E:(6,7)(12,13)(17,18)(19,20)(21,22,23,24)/CRV:17.5,18.5/rA:24nCCCCCCCNCCCCCCN+OO-COON+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;d9s13;s14;d15;s15;s12;d18;s18;s10;d21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H13N3O6
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:-3.04711
Area:503.487
Solvation:-15.6343
Coulombic:-53.6975
Bond Count [?]
All:25
Single:16
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:331.28
H-Bond Donors:2
H-Bond Acceptors:9
XLogP:4.12
LogP (Chemaxon):4.31

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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