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Chemical ID: 4274226

c1cc(cc(c1)C(=O)Nc2ccc(cc2Br)[N+](=O)[O-])C(=O)Nc3ccc(cc3Br)[N+](=O)[O-]

Chemical ID:

4274226

Name [?]:

N,N'-bis(2-bromo-4-nitro-phenyl)benzene-1,3-dicarboxamide

SMILES [?]:

c1cc(cc(c1)C(=O)Nc2ccc(cc2Br)[N+](=O)[O-])C(=O)Nc3ccc(cc3Br)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H12Br2N4O6/c21-15-9-13(25(29)30)4-6-17(15)23-19(27)11-2-1-3-12(8-11)20(28)24-18-7-5-14(26(31)32)10-16(18)22/h1-10H,(H,23,27)(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,2,6,25,12,24,11,4,27,14,3,5,26,13,28,15,23,10,20,7,29,16,22,9,30,17,21,8,31,32,18,19/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30,31,32)/gE:(1,2)/CRV:25.5,26.5/rA:32nCCCCCCCONCCCCCCBrN+OO-CONCCCCCCBrN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;s13;d17;s17;s3;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;s26;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₂Br₂N₄O₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	3.6127
Area:	687.07
Solvation:	-13.5641
Coulombic:	-64.9452

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	564.141
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	5.1
LogP (Chemaxon):	4.35

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value