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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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Experimental Annotations
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Descriptor Annotations
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