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Chemical ID: 6324074
Chemical ID:
6324074
Name [?]:
4-(4-nitro-1,3-dioxo-isoindolin-2-yl)butanamide
SMILES [?]:
c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)CCCC(=O)N
InChi [?]:
InChI=1/C12H11N3O5/c13-9(16)5-2-6-14-11(17)7-3-1-4-8(15(19)20)10(7)12(14)18/h1,3-4H,2,5-6H2,(H2,13,16)
InChi Info:
AuxInfo=1/1/N:1,16,2,6,17,15,3,5,18,4,13,10,20,12,7,19,14,11,8,9/E:(19,20)/CRV:15.5/rA:20nCCCCCCN+OO-CONCOCCCCON/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;d10;s10;s3s12;d13;s12;s15;s16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11N3O5 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.620491 |
Area: | 457.307 |
Solvation: | -10.8122 |
Coulombic: | -56.2845 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 277.233 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 0.07 |
LogP (Chemaxon): | -0.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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