Chemical ID: 5632304

c1ccc2c(c1)C(=O)N(C2=O)CCC(=O)OCC#N
Chemical ID:
5632304
Name [?]:
cyanomethyl 3-(1,3-dioxoisoindolin-2-yl)propanoate
SMILES [?]:
c1ccc2c(c1)C(=O)N(C2=O)CCC(=O)OCC#N
InChi [?]:
InChI=1/C13H10N2O4/c14-6-8-19-11(16)5-7-15-12(17)9-3-1-2-4-10(9)13(15)18/h1-4H,5,7-8H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,13,18,12,17,5,4,14,7,10,19,9,15,8,11,16/E:(1,2)(3,4)(9,10)(12,13)(17,18)/rA:19nCCCCCCCONCOCCCOOCCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4s9;d10;s9;s12;s13;d14;s14;s16;s17;t18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H10N2O4
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:7.97256
Area:465.162
Solvation:-3.6565
Coulombic:-47.0526
Bond Count [?]
All:20
Single:13
Double:6
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:258.23
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:0.49
LogP (Chemaxon):0.26

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