Chemical ID: 5057840

c1cc(ccc1c2cc(ccc2N)[N+](=O)[O-])[N+](=O)[O-]
Chemical ID:
5057840
Name [?]:
4-nitro-2-(4-nitrophenyl)-aniline
SMILES [?]:
c1cc(ccc1c2cc(ccc2N)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C12H9N3O4/c13-12-6-5-10(15(18)19)7-11(12)8-1-3-9(4-2-8)14(16)17/h1-7H,13H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,10,11,8,6,3,9,7,12,13,17,14,18,19,15,16/E:(1,2)(3,4)(16,17)(18,19)/CRV:14.5,15.5/rA:19nCCCCCCCCCCCCNN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;d7s11;s12;s9;d14;s14;s3;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H9N3O4
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:-1.55509
Area:437.528
Solvation:-12.4933
Coulombic:-39.8367
Bond Count [?]
All:20
Single:12
Double:8
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:259.218
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:2.68
LogP (Chemaxon):2.86

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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