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Chemical ID: 4236478
Chemical ID:
4236478
Name [?]:
N-(4-bromophenyl)-2-nitro-benzamide
SMILES [?]:
c1ccc(c(c1)C(=O)Nc2ccc(cc2)Br)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H9BrN2O3/c14-9-5-7-10(8-6-9)15-13(17)11-3-1-2-4-12(11)16(18)19/h1-8H,(H,15,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,12,14,11,15,13,10,5,4,7,16,9,17,8,18,19/E:(5,6)(7,8)(18,19)/CRV:16.5/rA:19nCCCCCCCONCCCCCCBrN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;s4;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9BrN2O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.39686 |
Area: | 442.761 |
Solvation: | -8.67217 |
Coulombic: | -31.0785 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 321.126 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.56 |
LogP (Chemaxon): | 3.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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