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Chemical ID: 6753169

Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCO)c3ccc(cc3)[N+](=O)[O-])O

Chemical ID:

6753169

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCO)c3ccc(cc3)[N+](=O)[O-])O

InChi [?]:

InChI=1/C20H18N2O6/c1-12-2-4-14(5-3-12)18(24)16-17(21(10-11-23)20(26)19(16)25)13-6-8-15(9-7-13)22(27)28/h2-9,17,23-24H,10-11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,3,7,4,6,20,24,21,23,16,17,2,19,5,22,9,10,8,14,12,11,25,18,28,15,13,26,27/E:(2,3)(4,5)(6,7)(8,9)(27,28)/CRV:22.5/rA:28cCCCCCCCCCCNCOCOCCOCCCCCCN+OO-O/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s10;s19;d20;s21;d22;d19s23;s22;d25;s25;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈N₂O₆
All Atoms:	46
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	3.0864
Area:	563.619
Solvation:	-11.0041
Coulombic:	-71.3524

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	382.367
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	2.05
LogP (Chemaxon):	1.75

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value