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Chemical ID: 5401289
Chemical ID:
5401289
Name [?]:
4-amino-2-(2-methyl-3-nitro-benzoyl)-isoindoline-1,3-dione
SMILES [?]:
Cc1c(cccc1[N+](=O)[O-])C(=O)N2C(=O)c3cccc(c3C2=O)N
InChi [?]:
InChI=1/C16H11N3O5/c1-8-9(4-3-7-12(8)19(23)24)14(20)18-15(21)10-5-2-6-11(17)13(10)16(18)22/h2-7H,17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,5,4,17,19,6,2,3,16,20,7,21,11,14,22,24,13,8,12,15,23,9,10/E:(23,24)/CRV:19.5/rA:24nCCCCCCCN+OO-CONCOCCCCCCCON/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s3;d11;s11;s13;d14;s14;s16;d17;s18;d19;d16s20;s13s21;d22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11N3O5 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.77472 |
Area: | 481.901 |
Solvation: | -8.27281 |
Coulombic: | -62.4379 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 325.276 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 1.9 |
LogP (Chemaxon): | 2.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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