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Chemical ID: 5204651

Chemical ID:

5204651

Name [?]:

2-[1-(2,5-dimethoxyphenyl)-2-hydroxy-3-methyl-5-oxo-pyrrol-2-yl]acetonitrile

SMILES [?]:

CC1=CC(=O)N(C1(CC#N)O)c2cc(ccc2OC)OC

InChi [?]:

InChI=1/C15H16N2O4/c1-10-8-14(18)17(15(10,19)6-7-16)12-9-11(20-2)4-5-13(12)21-3/h4-5,8-9,19H,6H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,21,19,15,16,8,9,3,13,2,14,12,17,4,7,10,6,5,11,20,18/rA:21cCCCCONCCCNOCCCCCCOCOC/rB:s1;d2;s3;d4;s4;s2s6;s7;s8;t9;s7;s6;s12;d13;s14;d15;d12s16;s17;s18;s14;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₆N₂O₄
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	6.08874
Area:	464.466
Solvation:	-5.5229
Coulombic:	-49.1788

Bond Count [?]

All:	22
Single:	16
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	288.299
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	0.46
LogP (Chemaxon):	1.69

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