5-(2-fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile

C17H13FN2O3 — CID 19115678

IUPAC5-(2-fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(O)c(C(=O)c2ccccc2F)c(C)c(C#N)c1=O
InChIInChI=1S/C17H13FN2O3/c1-3-8-20-16(22)12(9-19)10(2)14(17(20)23)15(21)11-6-4-5-7-13(11)18/h3-7,23H,1,8H2,2H3
InChIKeyIYKMYMUGOCOXJB-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.29
Rot. Bonds4

About 5-(2-fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile

5-(2-fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (PubChem CID 19115678) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is 5-(2-fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(2-fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
PubChem CID19115678
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Name5-(2-fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(O)c(C(=O)c2ccccc2F)c(C)c(C#N)c1=O
InChIInChI=1S/C17H13FN2O3/c1-3-8-20-16(22)12(9-19)10(2)14(17(20)23)15(21)11-6-4-5-7-13(11)18/h3-7,23H,1,8H2,2H3
InChIKeyIYKMYMUGOCOXJB-UHFFFAOYSA-N
XLogP2.29
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The IUPAC name of 5-(2-fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (CID 19115678) is 5-(2-fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.
What is the SMILES notation for 5-(2-fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The canonical SMILES for 5-(2-fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is C=CCn1c(O)c(C(=O)c2ccccc2F)c(C)c(C#N)c1=O.
What is the InChIKey of 5-(2-fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The InChIKey is IYKMYMUGOCOXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3/c1-3-8-20-16(22)12(9-19)10(2)14(17(20)23)15(21)11-6-4-5-7-13(11)18/h3-7,23H,1,8H2,2H3.
What are the key properties of 5-(2-fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
5-(2-fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 312.30 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 19115678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).