5-(4-chlorobutoxy)pyridine-2-carboxylic acid

C10H12ClNO3 — CID 3055220

IUPAC5-(4-chlorobutoxy)pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(OCCCCCl)cn1
InChIInChI=1S/C10H12ClNO3/c11-5-1-2-6-15-8-3-4-9(10(13)14)12-7-8/h3-4,7H,1-2,5-6H2,(H,13,14)
InChIKeyNPAUPKKDRMTHSQ-UHFFFAOYSA-N
MW229.66 g/mol
LogP2.18
Rot. Bonds6

About 5-(4-chlorobutoxy)pyridine-2-carboxylic acid

5-(4-chlorobutoxy)pyridine-2-carboxylic acid (PubChem CID 3055220) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is 5-(4-chlorobutoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorobutoxy)pyridine-2-carboxylic acid
PubChem CID3055220
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name5-(4-chlorobutoxy)pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(OCCCCCl)cn1
InChIInChI=1S/C10H12ClNO3/c11-5-1-2-6-15-8-3-4-9(10(13)14)12-7-8/h3-4,7H,1-2,5-6H2,(H,13,14)
InChIKeyNPAUPKKDRMTHSQ-UHFFFAOYSA-N
XLogP2.18
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobutoxy)pyridine-2-carboxylic acid?
The IUPAC name of 5-(4-chlorobutoxy)pyridine-2-carboxylic acid (CID 3055220) is 5-(4-chlorobutoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(4-chlorobutoxy)pyridine-2-carboxylic acid?
The canonical SMILES for 5-(4-chlorobutoxy)pyridine-2-carboxylic acid is O=C(O)c1ccc(OCCCCCl)cn1.
What is the InChIKey of 5-(4-chlorobutoxy)pyridine-2-carboxylic acid?
The InChIKey is NPAUPKKDRMTHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c11-5-1-2-6-15-8-3-4-9(10(13)14)12-7-8/h3-4,7H,1-2,5-6H2,(H,13,14).
What are the key properties of 5-(4-chlorobutoxy)pyridine-2-carboxylic acid?
5-(4-chlorobutoxy)pyridine-2-carboxylic acid has a molecular weight of 229.66 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobutoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 3055220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).