3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid

C13H16N2O4 — CID 71561716

IUPAC3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid
SMILESCCCCCn1cc(C(=O)O)c(=O)c2c(C)noc21
InChIInChI=1S/C13H16N2O4/c1-3-4-5-6-15-7-9(13(17)18)11(16)10-8(2)14-19-12(10)15/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyXBCVBMZOODYRRM-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.19
Rot. Bonds5

About 3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid

3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid (PubChem CID 71561716) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid
PubChem CID71561716
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid
SMILESCCCCCn1cc(C(=O)O)c(=O)c2c(C)noc21
InChIInChI=1S/C13H16N2O4/c1-3-4-5-6-15-7-9(13(17)18)11(16)10-8(2)14-19-12(10)15/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyXBCVBMZOODYRRM-UHFFFAOYSA-N
XLogP2.19
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid (CID 71561716) is 3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid is CCCCCn1cc(C(=O)O)c(=O)c2c(C)noc21.
What is the InChIKey of 3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid?
The InChIKey is XBCVBMZOODYRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-3-4-5-6-15-7-9(13(17)18)11(16)10-8(2)14-19-12(10)15/h7H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid?
3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 71561716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).