Chemical ID: 6942894

c1ccc(c(c1)C#N)NC(=O)c2cc(ccc2Br)[N+](=O)[O-]
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

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Descriptor Annotations

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