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Chemical ID: 4221697
Chemical ID:
4221697
Name [?]:
N-(2-bromo-4-methyl-phenyl)-3-methyl-4-nitro-benzamide
SMILES [?]:
Cc1ccc(c(c1)Br)NC(=O)c2ccc(c(c2)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H13BrN2O3/c1-9-3-5-13(12(16)7-9)17-15(19)11-4-6-14(18(20)21)10(2)8-11/h3-8H,1-2H3,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,18,3,13,4,14,7,17,2,16,12,6,5,15,10,8,9,19,11,20,21/E:(20,21)/CRV:18.5/rA:21nCCCCCCCBrNCOCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s15;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13BrN2O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.2895 |
Area: | 490.243 |
Solvation: | -6.96657 |
Coulombic: | -34.3493 |
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: | 4.22 |
LogP (Chemaxon): | 4.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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