5-butoxypyridine-3-carboxylic acid

C10H13NO3 — CID 63851154

IUPAC5-butoxypyridine-3-carboxylic acid
SMILESCCCCOc1cncc(C(=O)O)c1
InChIInChI=1S/C10H13NO3/c1-2-3-4-14-9-5-8(10(12)13)6-11-7-9/h5-7H,2-4H2,1H3,(H,12,13)
InChIKeyJZBSCUPTPIYTCR-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.96
Rot. Bonds5

About 5-butoxypyridine-3-carboxylic acid

5-butoxypyridine-3-carboxylic acid (PubChem CID 63851154) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 5-butoxypyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-butoxypyridine-3-carboxylic acid
PubChem CID63851154
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name5-butoxypyridine-3-carboxylic acid
SMILESCCCCOc1cncc(C(=O)O)c1
InChIInChI=1S/C10H13NO3/c1-2-3-4-14-9-5-8(10(12)13)6-11-7-9/h5-7H,2-4H2,1H3,(H,12,13)
InChIKeyJZBSCUPTPIYTCR-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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Related Compounds

5-hexoxypyridine-3-carboxylic acid
CID 63850317
5-(4-methoxybutoxy)pyridine-3-carboxylic acid
CID 104646807
5-[2-(4-methoxyphenoxy)ethoxy]pyridine-3-carboxylic acid
CID 63851505
5-(5-hydroxypentoxy)pyridine-3-carboxylic acid
CID 63851859
5-[3-(4-chlorophenoxy)propoxy]pyridine-3-carboxylic acid
CID 63852389
5-[2-(dimethylamino)ethoxy]pyridine-3-carboxylic acid
CID 4738593
5-[4-(dimethylamino)-4-oxobutoxy]pyridine-3-carboxylic acid
CID 63852203
5-(3,3,3-trifluoropropoxy)pyridine-3-carboxylic acid
CID 64553523
5-(2-hydroxy-2-methylpropoxy)pyridine-3-carboxylic acid
CID 63851857
2-hydroxy-2-methyl-1-(5-propoxy-3-pyridinyl)propan-1-one
CID 103446165
5-[2-(diethylamino)-2-oxoethoxy]pyridine-3-carboxylic acid
CID 63851867
5-(2-pyridin-4-ylethoxy)pyridine-3-carboxylic acid
CID 55256220

Frequently Asked Questions

What is the IUPAC name of 5-butoxypyridine-3-carboxylic acid?
The IUPAC name of 5-butoxypyridine-3-carboxylic acid (CID 63851154) is 5-butoxypyridine-3-carboxylic acid.
What is the SMILES notation for 5-butoxypyridine-3-carboxylic acid?
The canonical SMILES for 5-butoxypyridine-3-carboxylic acid is CCCCOc1cncc(C(=O)O)c1.
What is the InChIKey of 5-butoxypyridine-3-carboxylic acid?
The InChIKey is JZBSCUPTPIYTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-3-4-14-9-5-8(10(12)13)6-11-7-9/h5-7H,2-4H2,1H3,(H,12,13).
What are the key properties of 5-butoxypyridine-3-carboxylic acid?
5-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 5-butoxypyridine-3-carboxylic acid is sourced from PubChem (CID 63851154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).