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Chemical ID: 4826772

CCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)[N+](=O)[O-])c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

4826772

Name [?]:

1-butyl-3-hydroxy-4-(4-nitrobenzoyl)-5-(4-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

CCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)[N+](=O)[O-])c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H19N3O7/c1-2-3-12-22-18(13-4-8-15(9-5-13)23(28)29)17(20(26)21(22)27)19(25)14-6-10-16(11-7-14)24(30)31/h4-11,18,26H,2-3,12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,24,28,15,19,25,27,16,18,4,23,14,26,17,7,6,12,8,9,5,29,20,13,11,10,30,31,21,22/E:(4,5)(6,7)(8,9)(10,11)(28,29)(30,31)/CRV:23.5,24.5/rA:31cCCCCNCCCCOOCOCCCCCCN+OO-CCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s17;d20;s20;s6;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉N₃O₇
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	0.447189
Area:	645.216
Solvation:	-15.6832
Coulombic:	-65.3658

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	425.392
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	4.09
LogP (Chemaxon):	3.34

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