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Chemical ID: 4517185
Chemical ID:
4517185
Name [?]:
2-benzyl-4-nitro-isoindoline-1,3-dione
SMILES [?]:
c1ccc(cc1)CN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H10N2O4/c18-14-11-7-4-8-12(17(20)21)13(11)15(19)16(14)9-10-5-2-1-3-6-10/h1-8H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,13,3,5,12,14,7,4,11,15,16,9,17,8,19,10,18,20,21/E:(2,3)(5,6)(20,21)/CRV:17.5/rA:21nCCCCCCCNCOCCCCCCCON+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;d17;s15;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H10N2O4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.66038 |
Area: | 443.716 |
Solvation: | -9.43252 |
Coulombic: | -34.6633 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 282.251 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.61 |
LogP (Chemaxon): | 2.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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