3-(butylcarbamoyl)pyridine-2-carboxylic acid

C11H14N2O3 — CID 3057510

IUPAC3-(butylcarbamoyl)pyridine-2-carboxylic acid
SMILESCCCCNC(=O)c1cccnc1C(=O)O
InChIInChI=1S/C11H14N2O3/c1-2-3-6-13-10(14)8-5-4-7-12-9(8)11(15)16/h4-5,7H,2-3,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyXRPGXQWZJXPJHN-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.31
Rot. Bonds5

About 3-(butylcarbamoyl)pyridine-2-carboxylic acid

3-(butylcarbamoyl)pyridine-2-carboxylic acid (PubChem CID 3057510) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-(butylcarbamoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(butylcarbamoyl)pyridine-2-carboxylic acid
PubChem CID3057510
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name3-(butylcarbamoyl)pyridine-2-carboxylic acid
SMILESCCCCNC(=O)c1cccnc1C(=O)O
InChIInChI=1S/C11H14N2O3/c1-2-3-6-13-10(14)8-5-4-7-12-9(8)11(15)16/h4-5,7H,2-3,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyXRPGXQWZJXPJHN-UHFFFAOYSA-N
XLogP1.31
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.31
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-(butylcarbamoyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-(butylcarbamoyl)pyridine-2-carboxylic acid (CID 3057510) is 3-(butylcarbamoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(butylcarbamoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(butylcarbamoyl)pyridine-2-carboxylic acid is CCCCNC(=O)c1cccnc1C(=O)O.
What is the InChIKey of 3-(butylcarbamoyl)pyridine-2-carboxylic acid?
The InChIKey is XRPGXQWZJXPJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-2-3-6-13-10(14)8-5-4-7-12-9(8)11(15)16/h4-5,7H,2-3,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(butylcarbamoyl)pyridine-2-carboxylic acid?
3-(butylcarbamoyl)pyridine-2-carboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylcarbamoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 3057510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).