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Chemical ID: 4522690
Chemical ID:
4522690
Name [?]:
4-nitro-2-phenethyl-isoindoline-1,3-dione
SMILES [?]:
c1ccc(cc1)CCN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H12N2O4/c19-15-12-7-4-8-13(18(21)22)14(12)16(20)17(15)10-9-11-5-2-1-3-6-11/h1-8H,9-10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,14,3,5,13,15,7,8,4,12,16,17,10,18,9,20,11,19,21,22/E:(2,3)(5,6)(21,22)/CRV:18.5/rA:22nCCCCCCCCNCOCCCCCCCON+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s9s17;d18;s16;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12N2O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.48963 |
Area: | 481.802 |
Solvation: | -9.55543 |
Coulombic: | -34.6957 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 296.278 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.77 |
LogP (Chemaxon): | 2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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