2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-2-(hydroxymethyl)-4-methylpentanal

C13H18FNO3 — CID 146182869

IUPAC2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-2-(hydroxymethyl)-4-methylpentanal
SMILESCc1cc(=O)n(C(C=O)(CO)CC(C)C)cc1F
InChIInChI=1S/C13H18FNO3/c1-9(2)5-13(7-16,8-17)15-6-11(14)10(3)4-12(15)18/h4,6-7,9,17H,5,8H2,1-3H3
InChIKeyNKQXXVNQVZFELX-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.23
Rot. Bonds5

About 2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-2-(hydroxymethyl)-4-methylpentanal

2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-2-(hydroxymethyl)-4-methylpentanal (PubChem CID 146182869) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-2-(hydroxymethyl)-4-methylpentanal.

Molecular Properties

Compound Name2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-2-(hydroxymethyl)-4-methylpentanal
PubChem CID146182869
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-2-(hydroxymethyl)-4-methylpentanal
SMILESCc1cc(=O)n(C(C=O)(CO)CC(C)C)cc1F
InChIInChI=1S/C13H18FNO3/c1-9(2)5-13(7-16,8-17)15-6-11(14)10(3)4-12(15)18/h4,6-7,9,17H,5,8H2,1-3H3
InChIKeyNKQXXVNQVZFELX-UHFFFAOYSA-N
XLogP1.23
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-2-(hydroxymethyl)-4-methylpentanal?
The IUPAC name of 2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-2-(hydroxymethyl)-4-methylpentanal (CID 146182869) is 2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-2-(hydroxymethyl)-4-methylpentanal.
What is the SMILES notation for 2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-2-(hydroxymethyl)-4-methylpentanal?
The canonical SMILES for 2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-2-(hydroxymethyl)-4-methylpentanal is Cc1cc(=O)n(C(C=O)(CO)CC(C)C)cc1F.
What is the InChIKey of 2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-2-(hydroxymethyl)-4-methylpentanal?
The InChIKey is NKQXXVNQVZFELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-9(2)5-13(7-16,8-17)15-6-11(14)10(3)4-12(15)18/h4,6-7,9,17H,5,8H2,1-3H3.
What are the key properties of 2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-2-(hydroxymethyl)-4-methylpentanal?
2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-2-(hydroxymethyl)-4-methylpentanal has a molecular weight of 255.29 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-2-(hydroxymethyl)-4-methylpentanal is sourced from PubChem (CID 146182869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).