2-pentyl-2H-pyridine-1,5-dicarboxylic acid

C12H17NO4 — CID 91565389

IUPAC2-pentyl-2H-pyridine-1,5-dicarboxylic acid
SMILESCCCCCC1C=CC(C(=O)O)=CN1C(=O)O
InChIInChI=1S/C12H17NO4/c1-2-3-4-5-10-7-6-9(11(14)15)8-13(10)12(16)17/h6-8,10H,2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyFAAJTDYYOMUNKM-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.45
Rot. Bonds5

About 2-pentyl-2H-pyridine-1,5-dicarboxylic acid

2-pentyl-2H-pyridine-1,5-dicarboxylic acid (PubChem CID 91565389) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-pentyl-2H-pyridine-1,5-dicarboxylic acid.

Molecular Properties

Compound Name2-pentyl-2H-pyridine-1,5-dicarboxylic acid
PubChem CID91565389
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-pentyl-2H-pyridine-1,5-dicarboxylic acid
SMILESCCCCCC1C=CC(C(=O)O)=CN1C(=O)O
InChIInChI=1S/C12H17NO4/c1-2-3-4-5-10-7-6-9(11(14)15)8-13(10)12(16)17/h6-8,10H,2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyFAAJTDYYOMUNKM-UHFFFAOYSA-N
XLogP2.45
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclopentyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 61727017
1-Heptyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 22992873
1-Hexyl-6-oxopyridine-3-carboxylic acid
CID 22992874
6-Oxo-1-pentylpyridine-3-carboxylic acid
CID 28549136
1-(3-Methylcyclohexyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 61726830
1-Cyclohexyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid
CID 61727402
5-methoxycarbonyl-2-pentyl-2H-pyridine-1-carboxylic acid
CID 142929630
1-Octyl-6-oxopyridine-3-carboxylic acid
CID 43129643
1-Nonyl-6-oxopyridine-3-carboxylic acid
CID 43129644
1-(1-Cyclohexylpropyl)-6-oxopyridine-3-carboxylic acid
CID 55069510
1-(2-Ethylhexyl)-6-oxopyridine-3-carboxylic acid
CID 61672682
6-Oxo-1-pentan-2-ylpyridine-3-carboxylic acid
CID 61726228

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-2H-pyridine-1,5-dicarboxylic acid?
The IUPAC name of 2-pentyl-2H-pyridine-1,5-dicarboxylic acid (CID 91565389) is 2-pentyl-2H-pyridine-1,5-dicarboxylic acid.
What is the SMILES notation for 2-pentyl-2H-pyridine-1,5-dicarboxylic acid?
The canonical SMILES for 2-pentyl-2H-pyridine-1,5-dicarboxylic acid is CCCCCC1C=CC(C(=O)O)=CN1C(=O)O.
What is the InChIKey of 2-pentyl-2H-pyridine-1,5-dicarboxylic acid?
The InChIKey is FAAJTDYYOMUNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-3-4-5-10-7-6-9(11(14)15)8-13(10)12(16)17/h6-8,10H,2-5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-pentyl-2H-pyridine-1,5-dicarboxylic acid?
2-pentyl-2H-pyridine-1,5-dicarboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-2H-pyridine-1,5-dicarboxylic acid is sourced from PubChem (CID 91565389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).