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Chemical ID: 6830920

c1cc(cc(c1)[N+](=O)[O-])C2C(=C(c3ccc(cc3)[N+](=O)[O-])O)C(=O)C(=O)N2CCCO

Chemical ID:

6830920

Name [?]:

4-[hydroxy-(4-nitrophenyl)-methylene]-1-(3-hydroxypropyl)-5-(3-nitrophenyl)-pyrrolidine-2,3-dione

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])C2C(=C(c3ccc(cc3)[N+](=O)[O-])O)C(=O)C(=O)N2CCCO

InChi [?]:

InChI=1/C20H17N3O8/c24-10-2-9-21-17(13-3-1-4-15(11-13)23(30)31)16(19(26)20(21)27)18(25)12-5-7-14(8-6-12)22(28)29/h1,3-8,11,17,24-25H,2,9-10H2

InChi Info:

AuxInfo=1/0/N:1,29,2,6,14,18,15,17,28,30,4,13,3,16,5,11,10,12,23,25,27,19,7,31,22,24,26,20,21,8,9/E:(5,6)(7,8)(28,29)(30,31)/CRV:22.5,23.5/rA:31cCCCCCCN+OO-CCCCCCCCCN+OO-OCOCONCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s12;s11;d23;s23;d25;s10s25;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇N₃O₈
All Atoms:	48
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	-2.40253
Area:	588.637
Solvation:	-17.1185
Coulombic:	-80.8835

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	427.364
H-Bond Donors:	2
H-Bond Acceptors:	11
XLogP:	1.74
LogP (Chemaxon):	1.29

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value