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Chemical ID: 6715031
Chemical ID:
6715031
Name [?]:
3-methyl-2-(4-nitro-1,3-dioxo-isoindolin-2-yl)-butanoate
SMILES [?]:
CC(C)C(C(=O)[O-])N1C(=O)c2cccc(c2C1=O)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H12N2O6/c1-6(2)10(13(18)19)14-11(16)7-4-3-5-8(15(20)21)9(7)12(14)17/h3-6,10H,1-2H3,(H,18,19)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,13,12,14,2,11,15,16,4,9,17,5,8,19,10,18,6,7,20,21/E:(1,2)(18,19)(20,21)/CRV:15.5/rA:21cCCCCCOO-NCOCCCCCCCON+OO-/rB:s1;s2;s2;s4;d5;s5;s4;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;d17;s15;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11N2O6- |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -40.5684 |
Area: | 441.534 |
Solvation: | -51.6067 |
Coulombic: | -32.2827 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 291.236 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 0.99 |
LogP (Chemaxon): | 1.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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