2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile

C10H6FN3O — CID 168541263

IUPAC2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(F)ccc1O
InChIInChI=1S/C10H6FN3O/c11-8-1-2-10(15)9(3-8)14-6-7(4-12)5-13/h1-3,6,14-15H
InChIKeyVTTRQHLKHGSRCX-UHFFFAOYSA-N
MW203.18 g/mol
LogP1.87
Rot. Bonds2

About 2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile

2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile (PubChem CID 168541263) has the molecular formula C10H6FN3O and a molecular weight of 203.18 g/mol. Its IUPAC name is 2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile
PubChem CID168541263
Molecular FormulaC10H6FN3O
Molecular Weight203.18 g/mol
Exact Mass203.05
IUPAC Name2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(F)ccc1O
InChIInChI=1S/C10H6FN3O/c11-8-1-2-10(15)9(3-8)14-6-7(4-12)5-13/h1-3,6,14-15H
InChIKeyVTTRQHLKHGSRCX-UHFFFAOYSA-N
XLogP1.87
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.18
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-5-fluoroanilino)methylidene]propanedinitrile
CID 168511631
2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile
CID 168543731
2-[(5-fluoro-2-pentan-3-yloxyanilino)methylidene]propanedinitrile
CID 168543435
2-[[5-fluoro-2-(2-methoxyethylamino)anilino]methylidene]propanedinitrile
CID 168543825
2-[[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]methylidene]propanedinitrile
CID 168545340
2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606201
2-[[(4-hydroxynaphthalen-1-yl)amino]methylidene]propanedinitrile
CID 168541805
2-[(2-fluoro-4-iodoanilino)methylidene]propanedinitrile
CID 168511625
2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile
CID 168544639
2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile
CID 168545339
2-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]propanedinitrile
CID 168544190
2-[(4-fluoro-2-hydroxy-3-methylanilino)methylidene]propanedinitrile
CID 168543795

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile (CID 168541263) is 2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile is N#CC(C#N)=CNc1cc(F)ccc1O.
What is the InChIKey of 2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile?
The InChIKey is VTTRQHLKHGSRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FN3O/c11-8-1-2-10(15)9(3-8)14-6-7(4-12)5-13/h1-3,6,14-15H.
What are the key properties of 2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile?
2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile has a molecular weight of 203.18 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168541263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).