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Chemical ID: 7051738

Chemical ID:

7051738

Name [?]:

1-benzyl-5,7-dibromo-indoline-2,3-dione

SMILES [?]:

c1ccc(cc1)CN2c3c(cc(cc3Br)Br)C(=O)C2=O

InChi [?]:

InChI=1/C15H9Br2NO2/c16-10-6-11-13(12(17)7-10)18(15(20)14(11)19)8-9-4-2-1-3-5-9/h1-7H,8H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,11,13,7,4,12,10,14,9,17,19,16,15,8,18,20/E:(2,3)(4,5)/rA:20nCCCCCCCNCCCCCCBrBrCOCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;s12;s10;d17;s8s17;d19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₉Br₂NO₂
All Atoms:	29
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.93869
Area:	449.659
Solvation:	-2.3028
Coulombic:	-28.6361

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	395.046
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.03
LogP (Chemaxon):	4.24

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value