Chemical ID: 6935057

Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)Nc2cccc(c2)Br
Chemical ID:
6935057
Name [?]:
N-(3-bromophenyl)-2-methyl-3,5-dinitro-benzamide
SMILES [?]:
Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)Nc2cccc(c2)Br
InChi [?]:
InChI=1/C14H10BrN3O5/c1-8-12(6-11(17(20)21)7-13(8)18(22)23)14(19)16-10-4-2-3-9(15)5-10/h2-7H,1H3,(H,16,19)
InChi Info:
AuxInfo=1/1/N:1,19,20,18,22,4,6,2,21,17,5,3,7,14,23,16,11,8,15,12,13,9,10/E:(20,21)(22,23)/CRV:17.5,18.5/rA:23nCCCCCCCN+OO-N+OO-CONCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s3;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H10BrN3O5
All Atoms:33
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:-1.16721
Area:513.854
Solvation:-14.0136
Coulombic:-38.0444
Bond Count [?]
All:24
Single:15
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:380.15
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:3.56
LogP (Chemaxon):4.27

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Descriptor Annotations

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