2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile

C11H5FN4O — CID 168606201

IUPAC2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(F)ccc1O
InChIInChI=1S/C11H5FN4O/c12-8-1-2-11(17)9(3-8)16-10(6-15)7(4-13)5-14/h1-3,16-17H
InChIKeySMVOEVQHYAZQHE-UHFFFAOYSA-N
MW228.19 g/mol
LogP1.77
Rot. Bonds2

About 2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile

2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168606201) has the molecular formula C11H5FN4O and a molecular weight of 228.19 g/mol. Its IUPAC name is 2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168606201
Molecular FormulaC11H5FN4O
Molecular Weight228.19 g/mol
Exact Mass228.04
IUPAC Name2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(F)ccc1O
InChIInChI=1S/C11H5FN4O/c12-8-1-2-11(17)9(3-8)16-10(6-15)7(4-13)5-14/h1-3,16-17H
InChIKeySMVOEVQHYAZQHE-UHFFFAOYSA-N
XLogP1.77
TPSA103.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606210
methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168606547
2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606144
2-(2-cyclohexyloxy-5-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168608568
2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168601032
2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168541263
2-[2-(difluoromethylsulfonyl)-4-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610201
2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610202
2-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607037
2-[5-fluoro-2-iodo-3-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608727
2-(3-fluoro-2-hydroxy-4-iodoanilino)ethene-1,1,2-tricarbonitrile
CID 168610310
2-[5-fluoro-2-(2-thiophen-2-ylethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168609230

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile (CID 168606201) is 2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cc(F)ccc1O.
What is the InChIKey of 2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is SMVOEVQHYAZQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5FN4O/c12-8-1-2-11(17)9(3-8)16-10(6-15)7(4-13)5-14/h1-3,16-17H.
What are the key properties of 2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile?
2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 228.19 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168606201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).