2-propan-2-yl-5-propoxypyridine-4-carboxylic acid

C12H17NO3 — CID 132588861

IUPAC2-propan-2-yl-5-propoxypyridine-4-carboxylic acid
SMILESCCCOc1cnc(C(C)C)cc1C(=O)O
InChIInChI=1S/C12H17NO3/c1-4-5-16-11-7-13-10(8(2)3)6-9(11)12(14)15/h6-8H,4-5H2,1-3H3,(H,14,15)
InChIKeyHXBDYRFEIUMJRH-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.69
Rot. Bonds5

About 2-propan-2-yl-5-propoxypyridine-4-carboxylic acid

2-propan-2-yl-5-propoxypyridine-4-carboxylic acid (PubChem CID 132588861) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-propan-2-yl-5-propoxypyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-5-propoxypyridine-4-carboxylic acid
PubChem CID132588861
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-propan-2-yl-5-propoxypyridine-4-carboxylic acid
SMILESCCCOc1cnc(C(C)C)cc1C(=O)O
InChIInChI=1S/C12H17NO3/c1-4-5-16-11-7-13-10(8(2)3)6-9(11)12(14)15/h6-8H,4-5H2,1-3H3,(H,14,15)
InChIKeyHXBDYRFEIUMJRH-UHFFFAOYSA-N
XLogP2.69
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-propoxypyridine-4-carboxylic acid?
The IUPAC name of 2-propan-2-yl-5-propoxypyridine-4-carboxylic acid (CID 132588861) is 2-propan-2-yl-5-propoxypyridine-4-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-5-propoxypyridine-4-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-5-propoxypyridine-4-carboxylic acid is CCCOc1cnc(C(C)C)cc1C(=O)O.
What is the InChIKey of 2-propan-2-yl-5-propoxypyridine-4-carboxylic acid?
The InChIKey is HXBDYRFEIUMJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-5-16-11-7-13-10(8(2)3)6-9(11)12(14)15/h6-8H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 2-propan-2-yl-5-propoxypyridine-4-carboxylic acid?
2-propan-2-yl-5-propoxypyridine-4-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-propoxypyridine-4-carboxylic acid is sourced from PubChem (CID 132588861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).