2-(2-cyano-6-hydroxyanilino)ethene-1,1,2-tricarbonitrile

C12H5N5O — CID 168609627

IUPAC2-(2-cyano-6-hydroxyanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(O)cccc1C#N
InChIInChI=1S/C12H5N5O/c13-4-8-2-1-3-11(18)12(8)17-10(7-16)9(5-14)6-15/h1-3,17-18H
InChIKeyLXMZSRMKFMUITR-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.50
Rot. Bonds2

About 2-(2-cyano-6-hydroxyanilino)ethene-1,1,2-tricarbonitrile

2-(2-cyano-6-hydroxyanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168609627) has the molecular formula C12H5N5O and a molecular weight of 235.21 g/mol. Its IUPAC name is 2-(2-cyano-6-hydroxyanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(2-cyano-6-hydroxyanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168609627
Molecular FormulaC12H5N5O
Molecular Weight235.21 g/mol
Exact Mass235.05
IUPAC Name2-(2-cyano-6-hydroxyanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(O)cccc1C#N
InChIInChI=1S/C12H5N5O/c13-4-8-2-1-3-11(18)12(8)17-10(7-16)9(5-14)6-15/h1-3,17-18H
InChIKeyLXMZSRMKFMUITR-UHFFFAOYSA-N
XLogP1.50
TPSA127.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 13198991
N-(2,6-dicyanophenyl)acetamide
CID 151583122
2-(6-bromo-2-chloro-3-cyanoanilino)ethene-1,1,2-tricarbonitrile
CID 168608929
2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606210
2-[3-methyl-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile
CID 168607866
2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606540
2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168610628
3-hydroxy-4-(1,2,2-tricyanoethenylamino)naphthalene-1-sulfonic acid
CID 168610574
2-(2,3-dihydroxypropylamino)-3-hydroxybenzonitrile
CID 168594955
2-(2-methyl-6-phenoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168610270
2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile
CID 168606423
2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606201

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-6-hydroxyanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(2-cyano-6-hydroxyanilino)ethene-1,1,2-tricarbonitrile (CID 168609627) is 2-(2-cyano-6-hydroxyanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(2-cyano-6-hydroxyanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(2-cyano-6-hydroxyanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1c(O)cccc1C#N.
What is the InChIKey of 2-(2-cyano-6-hydroxyanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is LXMZSRMKFMUITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5N5O/c13-4-8-2-1-3-11(18)12(8)17-10(7-16)9(5-14)6-15/h1-3,17-18H.
What are the key properties of 2-(2-cyano-6-hydroxyanilino)ethene-1,1,2-tricarbonitrile?
2-(2-cyano-6-hydroxyanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 235.21 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-6-hydroxyanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).