2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile

C10H5FIN3O — CID 168545094

IUPAC2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(I)c(F)c1O
InChIInChI=1S/C10H5FIN3O/c11-9-7(12)1-2-8(10(9)16)15-5-6(3-13)4-14/h1-2,5,15-16H
InChIKeyOQGUHVQZCVAXRH-UHFFFAOYSA-N
MW329.07 g/mol
LogP2.48
Rot. Bonds2

About 2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile

2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile (PubChem CID 168545094) has the molecular formula C10H5FIN3O and a molecular weight of 329.07 g/mol. Its IUPAC name is 2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile
PubChem CID168545094
Molecular FormulaC10H5FIN3O
Molecular Weight329.07 g/mol
Exact Mass328.95
IUPAC Name2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(I)c(F)c1O
InChIInChI=1S/C10H5FIN3O/c11-9-7(12)1-2-8(10(9)16)15-5-6(3-13)4-14/h1-2,5,15-16H
InChIKeyOQGUHVQZCVAXRH-UHFFFAOYSA-N
XLogP2.48
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.07
LogP ≤ 52.48
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluoro-2-hydroxy-3-methylanilino)methylidene]propanedinitrile
CID 168543795
2-(3-fluoro-2-hydroxy-4-iodoanilino)ethene-1,1,2-tricarbonitrile
CID 168610310
2-[(2-fluoro-4-iodoanilino)methylidene]propanedinitrile
CID 168511625
2-[(4-cyano-2-iodoanilino)methylidene]propanedinitrile
CID 168541258
2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168542993
2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile
CID 168541260
(1Z)-2-amino-N-(3-fluoro-2-hydroxy-4-iodoanilino)-2-iminoethanimidoyl cyanide
CID 172979869
2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168541263
2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile
CID 168541927
2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile
CID 168542888
2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543303
2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile
CID 168511616

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile (CID 168545094) is 2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(I)c(F)c1O.
What is the InChIKey of 2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile?
The InChIKey is OQGUHVQZCVAXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5FIN3O/c11-9-7(12)1-2-8(10(9)16)15-5-6(3-13)4-14/h1-2,5,15-16H.
What are the key properties of 2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile?
2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile has a molecular weight of 329.07 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168545094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).