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Chemical ID: 6719575
Chemical ID:
6719575
Name [?]:
2-isopentyl-1,3-dioxo-isoindoline-5-carboxylate
SMILES [?]:
CC(C)CCN1C(=O)c2ccc(cc2C1=O)C(=O)[O-]
InChi [?]:
InChI=1/C14H15NO4/c1-8(2)5-6-15-12(16)10-4-3-9(14(18)19)7-11(10)13(15)17/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,11,10,4,5,13,2,12,9,14,7,15,17,6,8,16,18,19/E:(1,2)(18,19)/rA:19nCCCCCNCOCCCCCCCOCOO-/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s6s14;d15;s12;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14NO4- |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -30.6062 |
Area: | 454.51 |
Solvation: | -41.969 |
Coulombic: | -29.5973 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 260.265 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.13 |
LogP (Chemaxon): | 1.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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