6-oxo-1-[(4-propan-2-ylphenyl)methyl]pyridine-3-carboxylic acid

C16H17NO3 — CID 28973812

IUPAC6-oxo-1-[(4-propan-2-ylphenyl)methyl]pyridine-3-carboxylic acid
SMILESCC(C)c1ccc(Cn2cc(C(=O)O)ccc2=O)cc1
InChIInChI=1S/C16H17NO3/c1-11(2)13-5-3-12(4-6-13)9-17-10-14(16(19)20)7-8-15(17)18/h3-8,10-11H,9H2,1-2H3,(H,19,20)
InChIKeyHYJCQTGZEXXWPI-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.72
Rot. Bonds4

About 6-oxo-1-[(4-propan-2-ylphenyl)methyl]pyridine-3-carboxylic acid

6-oxo-1-[(4-propan-2-ylphenyl)methyl]pyridine-3-carboxylic acid (PubChem CID 28973812) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 6-oxo-1-[(4-propan-2-ylphenyl)methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-oxo-1-[(4-propan-2-ylphenyl)methyl]pyridine-3-carboxylic acid
PubChem CID28973812
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name6-oxo-1-[(4-propan-2-ylphenyl)methyl]pyridine-3-carboxylic acid
SMILESCC(C)c1ccc(Cn2cc(C(=O)O)ccc2=O)cc1
InChIInChI=1S/C16H17NO3/c1-11(2)13-5-3-12(4-6-13)9-17-10-14(16(19)20)7-8-15(17)18/h3-8,10-11H,9H2,1-2H3,(H,19,20)
InChIKeyHYJCQTGZEXXWPI-UHFFFAOYSA-N
XLogP2.72
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-1-[(4-propan-2-ylphenyl)methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-oxo-1-[(4-propan-2-ylphenyl)methyl]pyridine-3-carboxylic acid (CID 28973812) is 6-oxo-1-[(4-propan-2-ylphenyl)methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-oxo-1-[(4-propan-2-ylphenyl)methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-oxo-1-[(4-propan-2-ylphenyl)methyl]pyridine-3-carboxylic acid is CC(C)c1ccc(Cn2cc(C(=O)O)ccc2=O)cc1.
What is the InChIKey of 6-oxo-1-[(4-propan-2-ylphenyl)methyl]pyridine-3-carboxylic acid?
The InChIKey is HYJCQTGZEXXWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11(2)13-5-3-12(4-6-13)9-17-10-14(16(19)20)7-8-15(17)18/h3-8,10-11H,9H2,1-2H3,(H,19,20).
What are the key properties of 6-oxo-1-[(4-propan-2-ylphenyl)methyl]pyridine-3-carboxylic acid?
6-oxo-1-[(4-propan-2-ylphenyl)methyl]pyridine-3-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-[(4-propan-2-ylphenyl)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 28973812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).