1-(2,2-dimethyloxan-4-yl)-6-oxopyridine-3-carboxylic acid

C13H17NO4 — CID 83039302

IUPAC1-(2,2-dimethyloxan-4-yl)-6-oxopyridine-3-carboxylic acid
SMILESCC1(C)CC(n2cc(C(=O)O)ccc2=O)CCO1
InChIInChI=1S/C13H17NO4/c1-13(2)7-10(5-6-18-13)14-8-9(12(16)17)3-4-11(14)15/h3-4,8,10H,5-7H2,1-2H3,(H,16,17)
InChIKeyYMXXNBIYYCDUME-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.68
Rot. Bonds2

About 1-(2,2-dimethyloxan-4-yl)-6-oxopyridine-3-carboxylic acid

1-(2,2-dimethyloxan-4-yl)-6-oxopyridine-3-carboxylic acid (PubChem CID 83039302) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-(2,2-dimethyloxan-4-yl)-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethyloxan-4-yl)-6-oxopyridine-3-carboxylic acid
PubChem CID83039302
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name1-(2,2-dimethyloxan-4-yl)-6-oxopyridine-3-carboxylic acid
SMILESCC1(C)CC(n2cc(C(=O)O)ccc2=O)CCO1
InChIInChI=1S/C13H17NO4/c1-13(2)7-10(5-6-18-13)14-8-9(12(16)17)3-4-11(14)15/h3-4,8,10H,5-7H2,1-2H3,(H,16,17)
InChIKeyYMXXNBIYYCDUME-UHFFFAOYSA-N
XLogP1.68
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyloxan-4-yl)-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-(2,2-dimethyloxan-4-yl)-6-oxopyridine-3-carboxylic acid (CID 83039302) is 1-(2,2-dimethyloxan-4-yl)-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethyloxan-4-yl)-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethyloxan-4-yl)-6-oxopyridine-3-carboxylic acid is CC1(C)CC(n2cc(C(=O)O)ccc2=O)CCO1.
What is the InChIKey of 1-(2,2-dimethyloxan-4-yl)-6-oxopyridine-3-carboxylic acid?
The InChIKey is YMXXNBIYYCDUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2)7-10(5-6-18-13)14-8-9(12(16)17)3-4-11(14)15/h3-4,8,10H,5-7H2,1-2H3,(H,16,17).
What are the key properties of 1-(2,2-dimethyloxan-4-yl)-6-oxopyridine-3-carboxylic acid?
1-(2,2-dimethyloxan-4-yl)-6-oxopyridine-3-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyloxan-4-yl)-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 83039302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).