6-butoxypyridine-3-carboxylic acid

C10H13NO3 — CID 23272956

IUPAC6-butoxypyridine-3-carboxylic acid
SMILESCCCCOc1ccc(C(=O)O)cn1
InChIInChI=1S/C10H13NO3/c1-2-3-6-14-9-5-4-8(7-11-9)10(12)13/h4-5,7H,2-3,6H2,1H3,(H,12,13)
InChIKeyKYZLWBKEIIMVQV-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.96
Rot. Bonds5

About 6-butoxypyridine-3-carboxylic acid

6-butoxypyridine-3-carboxylic acid (PubChem CID 23272956) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 6-butoxypyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-butoxypyridine-3-carboxylic acid
PubChem CID23272956
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name6-butoxypyridine-3-carboxylic acid
SMILESCCCCOc1ccc(C(=O)O)cn1
InChIInChI=1S/C10H13NO3/c1-2-3-6-14-9-5-4-8(7-11-9)10(12)13/h4-5,7H,2-3,6H2,1H3,(H,12,13)
InChIKeyKYZLWBKEIIMVQV-UHFFFAOYSA-N
XLogP1.96
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.96
H-Bond Donors ≤ 51
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 6-butoxypyridine-3-carboxylic acid?
The IUPAC name of 6-butoxypyridine-3-carboxylic acid (CID 23272956) is 6-butoxypyridine-3-carboxylic acid.
What is the SMILES notation for 6-butoxypyridine-3-carboxylic acid?
The canonical SMILES for 6-butoxypyridine-3-carboxylic acid is CCCCOc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-butoxypyridine-3-carboxylic acid?
The InChIKey is KYZLWBKEIIMVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-3-6-14-9-5-4-8(7-11-9)10(12)13/h4-5,7H,2-3,6H2,1H3,(H,12,13).
What are the key properties of 6-butoxypyridine-3-carboxylic acid?
6-butoxypyridine-3-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxypyridine-3-carboxylic acid is sourced from PubChem (CID 23272956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).