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Chemical ID: 6942894
Chemical ID:
6942894
Name [?]:
2-bromo-N-(2-cyanophenyl)-5-nitro-benzamide
SMILES [?]:
c1ccc(c(c1)C#N)NC(=O)c2cc(ccc2Br)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H8BrN3O3/c15-12-6-5-10(18(20)21)7-11(12)14(19)17-13-4-2-1-3-9(13)8-16/h1-7H,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,15,16,13,7,5,14,12,17,4,10,18,8,9,19,11,20,21/E:(20,21)/CRV:18.5/rA:21nCCCCCCCNNCOCCCCCCBrN+OO-/rB:s1;d2;s3;d4;d1s5;s5;t7;s4;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s14;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8BrN3O3 |
All Atoms: | 29 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.90801 |
Area: | 480.776 |
Solvation: | -8.11139 |
Coulombic: | -35.0259 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 346.136 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.71 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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