2-(4-hydroxybutyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid

C11H13N3O3 — CID 112582616

IUPAC2-(4-hydroxybutyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1ccnc2nc(CCCCO)[nH]c12
InChIInChI=1S/C11H13N3O3/c15-6-2-1-3-8-13-9-7(11(16)17)4-5-12-10(9)14-8/h4-5,15H,1-3,6H2,(H,16,17)(H,12,13,14)
InChIKeyBKCANLCZFQZLPI-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.97
Rot. Bonds5

About 2-(4-hydroxybutyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid

2-(4-hydroxybutyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid (PubChem CID 112582616) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(4-hydroxybutyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name2-(4-hydroxybutyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid
PubChem CID112582616
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name2-(4-hydroxybutyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1ccnc2nc(CCCCO)[nH]c12
InChIInChI=1S/C11H13N3O3/c15-6-2-1-3-8-13-9-7(11(16)17)4-5-12-10(9)14-8/h4-5,15H,1-3,6H2,(H,16,17)(H,12,13,14)
InChIKeyBKCANLCZFQZLPI-UHFFFAOYSA-N
XLogP0.97
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-(4-hydroxybutyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid?
The IUPAC name of 2-(4-hydroxybutyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid (CID 112582616) is 2-(4-hydroxybutyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 2-(4-hydroxybutyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid?
The canonical SMILES for 2-(4-hydroxybutyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid is O=C(O)c1ccnc2nc(CCCCO)[nH]c12.
What is the InChIKey of 2-(4-hydroxybutyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid?
The InChIKey is BKCANLCZFQZLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c15-6-2-1-3-8-13-9-7(11(16)17)4-5-12-10(9)14-8/h4-5,15H,1-3,6H2,(H,16,17)(H,12,13,14).
What are the key properties of 2-(4-hydroxybutyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid?
2-(4-hydroxybutyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 112582616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).