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Chemical ID: 4648305

C=CCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

4648305

Name [?]:

1-allyl-4-benzoyl-3-hydroxy-5-(3-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

C=CCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H16N2O5/c1-2-11-21-17(14-9-6-10-15(12-14)22(26)27)16(19(24)20(21)25)18(23)13-7-4-3-5-8-13/h2-10,12,17,24H,1,11H2

InChi Info:

AuxInfo=1/0/N:1,2,16,15,17,21,14,18,20,22,3,24,13,19,23,6,5,11,7,8,4,25,12,10,9,26,27/E:(4,5)(7,8)(26,27)/CRV:22.5/rA:27cCCCNCCCCOOCOCCCCCCCCCCCCN+OO-/rB:d1;s2;s3;s4;s5;d6;s4s7;d8;s7;s6;d11;s11;s13;d14;s15;d16;d13s17;s5;s19;d20;s21;d22;d19s23;s23;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₆N₂O₅
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	1

ZAP Information [?]

Total:	4.92467
Area:	557.094
Solvation:	-9.00269
Coulombic:	-57.18

Bond Count [?]

All:	29
Single:	18
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	364.352
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.58
LogP (Chemaxon):	2.92

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

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

Chemical Mix	Source	External ID	Descriptor	Value