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

C11H8FN3O — CID 168543795

IUPAC2-[(4-fluoro-2-hydroxy-3-methylanilino)methylidene]propanedinitrile
SMILESCc1c(F)ccc(NC=C(C#N)C#N)c1O
InChIInChI=1S/C11H8FN3O/c1-7-9(12)2-3-10(11(7)16)15-6-8(4-13)5-14/h2-3,6,15-16H,1H3
InChIKeyCPUHACLYNISONF-UHFFFAOYSA-N
MW217.20 g/mol
LogP2.18
Rot. Bonds2

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

2-[(4-fluoro-2-hydroxy-3-methylanilino)methylidene]propanedinitrile (PubChem CID 168543795) has the molecular formula C11H8FN3O and a molecular weight of 217.20 g/mol. Its IUPAC name is 2-[(4-fluoro-2-hydroxy-3-methylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-fluoro-2-hydroxy-3-methylanilino)methylidene]propanedinitrile
PubChem CID168543795
Molecular FormulaC11H8FN3O
Molecular Weight217.20 g/mol
Exact Mass217.07
IUPAC Name2-[(4-fluoro-2-hydroxy-3-methylanilino)methylidene]propanedinitrile
SMILESCc1c(F)ccc(NC=C(C#N)C#N)c1O
InChIInChI=1S/C11H8FN3O/c1-7-9(12)2-3-10(11(7)16)15-6-8(4-13)5-14/h2-3,6,15-16H,1H3
InChIKeyCPUHACLYNISONF-UHFFFAOYSA-N
XLogP2.18
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 52.18
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-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile
CID 168545094
2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile
CID 168541927
2-[(2-fluoro-4-iodoanilino)methylidene]propanedinitrile
CID 168511625
2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168541263
2-[(5-fluoro-4-methyl-2-sulfanylanilino)methylidene]propanedinitrile
CID 168543028
2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
CID 47121487
2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile
CID 168541260
2-[(2-bromo-4-methylanilino)methylidene]propanedinitrile
CID 26485291
3,6-difluoro-2-methylphenol
CID 66721696
2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile
CID 168544639
2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile
CID 168543102
2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168542993

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-hydroxy-3-methylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-fluoro-2-hydroxy-3-methylanilino)methylidene]propanedinitrile (CID 168543795) is 2-[(4-fluoro-2-hydroxy-3-methylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-fluoro-2-hydroxy-3-methylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-fluoro-2-hydroxy-3-methylanilino)methylidene]propanedinitrile is Cc1c(F)ccc(NC=C(C#N)C#N)c1O.
What is the InChIKey of 2-[(4-fluoro-2-hydroxy-3-methylanilino)methylidene]propanedinitrile?
The InChIKey is CPUHACLYNISONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O/c1-7-9(12)2-3-10(11(7)16)15-6-8(4-13)5-14/h2-3,6,15-16H,1H3.
What are the key properties of 2-[(4-fluoro-2-hydroxy-3-methylanilino)methylidene]propanedinitrile?
2-[(4-fluoro-2-hydroxy-3-methylanilino)methylidene]propanedinitrile has a molecular weight of 217.20 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-hydroxy-3-methylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168543795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).