Chemical ID: 5687431

CN1C(C(=C(c2ccc(cc2)Cl)O)C(=O)C1=O)c3cccc(c3)N(=O)=O
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

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