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Chemical ID: 5687431
Chemical ID:
5687431
Name [?]:
4-[(4-chlorophenyl)-hydroxy-methylene]-1-methyl-5-(3-nitrophenyl)-pyrrolidine-2,3-dione
SMILES [?]:
CN1C(C(=C(c2ccc(cc2)Cl)O)C(=O)C1=O)c3cccc(c3)N(=O)=O
InChi [?]:
InChI=1/C18H13ClN2O5/c1-20-15(11-3-2-4-13(9-11)21(25)26)14(17(23)18(20)24)16(22)10-5-7-12(19)8-6-10/h2-9,15,22H,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,7,11,8,10,23,6,18,9,22,4,3,5,14,16,12,2,24,13,15,17,25,26/E:(5,6)(7,8)(25,26)/CRV:21.5/rA:26cCNCCCCCCCCCClOCOCOCCCCCCNOO/rB:s1;s2;s3;w4;s5;s6;d7;s8;d9;d6s10;s9;s5;s4;d14;s2s14;d16;s3;s18;d19;s20;d21;d18s22;s22;d24;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13ClN2O5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.93825 |
Area: | 513.605 |
Solvation: | -8.90186 |
Coulombic: | -55.7048 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 372.759 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.07 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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