Chemical ID: 6715031

CC(C)C(C(=O)[O-])N1C(=O)c2cccc(c2C1=O)[N+](=O)[O-]
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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Descriptor Annotations

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