2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile

C11H6N4O2 — CID 168609923

IUPAC2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(O)cc(O)c1
InChIInChI=1S/C11H6N4O2/c12-4-7(5-13)11(6-14)15-8-1-9(16)3-10(17)2-8/h1-3,15-17H
InChIKeyAIUPMEWBKRIMEF-UHFFFAOYSA-N
MW226.19 g/mol
LogP1.33
Rot. Bonds2

About 2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile

2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168609923) has the molecular formula C11H6N4O2 and a molecular weight of 226.19 g/mol. Its IUPAC name is 2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168609923
Molecular FormulaC11H6N4O2
Molecular Weight226.19 g/mol
Exact Mass226.05
IUPAC Name2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(O)cc(O)c1
InChIInChI=1S/C11H6N4O2/c12-4-7(5-13)11(6-14)15-8-1-9(16)3-10(17)2-8/h1-3,15-17H
InChIKeyAIUPMEWBKRIMEF-UHFFFAOYSA-N
XLogP1.33
TPSA123.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 613553
2-(3-cyano-5-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606426
2-[4-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607939
3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606279
2-(3,5-difluoro-4-propan-2-yloxyanilino)ethene-1,1,2-tricarbonitrile
CID 168610129
2-[3-(methoxymethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608318
2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610702
2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606144
2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168610854
2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798
1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide
CID 168609387
2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168600572

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile (CID 168609923) is 2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cc(O)cc(O)c1.
What is the InChIKey of 2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is AIUPMEWBKRIMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4O2/c12-4-7(5-13)11(6-14)15-8-1-9(16)3-10(17)2-8/h1-3,15-17H.
What are the key properties of 2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile?
2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 226.19 g/mol, XLogP of 1.33, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).