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Chemical ID: 5057840
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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