3-butoxy-4-oxo-1H-pyridine-2-carboxylic acid

C10H13NO4 — CID 67471512

IUPAC3-butoxy-4-oxo-1H-pyridine-2-carboxylic acid
SMILESCCCCOc1c(C(=O)O)[nH]ccc1=O
InChIInChI=1S/C10H13NO4/c1-2-3-6-15-9-7(12)4-5-11-8(9)10(13)14/h4-5H,2-3,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyWTJKCMRZFQWXSI-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.25
Rot. Bonds5

About 3-butoxy-4-oxo-1H-pyridine-2-carboxylic acid

3-butoxy-4-oxo-1H-pyridine-2-carboxylic acid (PubChem CID 67471512) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-butoxy-4-oxo-1H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-butoxy-4-oxo-1H-pyridine-2-carboxylic acid
PubChem CID67471512
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name3-butoxy-4-oxo-1H-pyridine-2-carboxylic acid
SMILESCCCCOc1c(C(=O)O)[nH]ccc1=O
InChIInChI=1S/C10H13NO4/c1-2-3-6-15-9-7(12)4-5-11-8(9)10(13)14/h4-5H,2-3,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyWTJKCMRZFQWXSI-UHFFFAOYSA-N
XLogP1.25
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butoxy-4-oxo-1H-pyridine-2-carboxylic acid?
The IUPAC name of 3-butoxy-4-oxo-1H-pyridine-2-carboxylic acid (CID 67471512) is 3-butoxy-4-oxo-1H-pyridine-2-carboxylic acid.
What is the SMILES notation for 3-butoxy-4-oxo-1H-pyridine-2-carboxylic acid?
The canonical SMILES for 3-butoxy-4-oxo-1H-pyridine-2-carboxylic acid is CCCCOc1c(C(=O)O)[nH]ccc1=O.
What is the InChIKey of 3-butoxy-4-oxo-1H-pyridine-2-carboxylic acid?
The InChIKey is WTJKCMRZFQWXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-2-3-6-15-9-7(12)4-5-11-8(9)10(13)14/h4-5H,2-3,6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-butoxy-4-oxo-1H-pyridine-2-carboxylic acid?
3-butoxy-4-oxo-1H-pyridine-2-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-oxo-1H-pyridine-2-carboxylic acid is sourced from PubChem (CID 67471512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).