5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile

C17H14FN3O2 — CID 135668649

IUPAC5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(O)c(/C=N/c2ccccc2F)c(C)c(C#N)c1=O
InChIInChI=1S/C17H14FN3O2/c1-3-8-21-16(22)12(9-19)11(2)13(17(21)23)10-20-15-7-5-4-6-14(15)18/h3-7,10,23H,1,8H2,2H3/b20-10+
InChIKeyQHAZYHXAMVBTDX-KEBDBYFISA-N
MW311.32 g/mol
LogP2.81
Rot. Bonds4

About 5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile

5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (PubChem CID 135668649) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
PubChem CID135668649
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(O)c(/C=N/c2ccccc2F)c(C)c(C#N)c1=O
InChIInChI=1S/C17H14FN3O2/c1-3-8-21-16(22)12(9-19)11(2)13(17(21)23)10-20-15-7-5-4-6-14(15)18/h3-7,10,23H,1,8H2,2H3/b20-10+
InChIKeyQHAZYHXAMVBTDX-KEBDBYFISA-N
XLogP2.81
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The IUPAC name of 5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (CID 135668649) is 5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The canonical SMILES for 5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is C=CCn1c(O)c(/C=N/c2ccccc2F)c(C)c(C#N)c1=O.
What is the InChIKey of 5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The InChIKey is QHAZYHXAMVBTDX-KEBDBYFISA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-3-8-21-16(22)12(9-19)11(2)13(17(21)23)10-20-15-7-5-4-6-14(15)18/h3-7,10,23H,1,8H2,2H3/b20-10+.
What are the key properties of 5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 311.32 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 135668649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).