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Chemical ID: 4237744
Chemical ID:
4237744
Name [?]:
N-(2-bromo-4,5-dimethyl-phenyl)-3-nitro-benzamide
SMILES [?]:
Cc1cc(c(cc1C)Br)NC(=O)c2cccc(c2)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H13BrN2O3/c1-9-6-13(16)14(7-10(9)2)17-15(19)11-4-3-5-12(8-11)18(20)21/h3-8H,1-2H3,(H,17,19)
InChi Info:
AuxInfo=1/1/N:8,1,15,14,16,6,3,18,7,2,13,17,5,4,11,9,10,19,12,20,21/E:(20,21)/CRV:18.5/rA:21nCCCCCCCCBrNCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s4;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13BrN2O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.95625 |
Area: | 494.031 |
Solvation: | -7.39452 |
Coulombic: | -33.2394 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 349.179 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.43 |
LogP (Chemaxon): | 4.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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