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Chemical ID: 6318834

Chemical ID:

6318834

Name [?]:

2-isobutyl-4-nitro-isoindoline-1,3-dione

SMILES [?]:

CC(C)CN1C(=O)c2cccc(c2C1=O)[N+](=O)[O-]

InChi [?]:

InChI=1/C12H12N2O4/c1-7(2)6-13-11(15)8-4-3-5-9(14(17)18)10(8)12(13)16/h3-5,7H,6H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,10,9,11,4,2,8,12,13,6,14,5,16,7,15,17,18/E:(1,2)(17,18)/CRV:14.5/rA:18nCCCCNCOCCCCCCCON+OO-/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s5s13;d14;s12;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₂N₂O₄
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	1.01614
Area:	407.621
Solvation:	-9.17439
Coulombic:	-33.5737

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	248.235
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	1.98
LogP (Chemaxon):	1.79

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