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Chemical ID: 4333952

CN(C)CCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

4333952

Name [?]:

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

SMILES [?]:

CN(C)CCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H21N3O5/c1-22(2)12-13-23-18(14-8-10-16(11-9-14)24(28)29)17(20(26)21(23)27)19(25)15-6-4-3-5-7-15/h3-11,18,26H,12-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,18,17,19,16,20,22,26,23,25,4,5,21,15,24,8,7,13,9,10,2,6,27,14,12,11,28,29/E:(1,2)(4,5)(6,7)(8,9)(10,11)(28,29)/CRV:24.5/rA:29cCNCCCNCCCCOOCOCCCCCCCCCCCCN+OO-/rB:s1;s2;s2;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s7;s21;d22;s23;d24;d21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₃O₅
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	5.26684
Area:	603.609
Solvation:	-9.82338
Coulombic:	-60.2492

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	395.409
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.82
LogP (Chemaxon):	-0.4

Name Annotations

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

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