6-chloro-2-[2-(2-methylpropoxy)ethoxy]pyridine-3-carboxylic acid

C12H16ClNO4 — CID 106447112

IUPAC6-chloro-2-[2-(2-methylpropoxy)ethoxy]pyridine-3-carboxylic acid
SMILESCC(C)COCCOc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H16ClNO4/c1-8(2)7-17-5-6-18-11-9(12(15)16)3-4-10(13)14-11/h3-4,8H,5-7H2,1-2H3,(H,15,16)
InChIKeyWIDIXVXWXCCTFV-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.48
Rot. Bonds7

About 6-chloro-2-[2-(2-methylpropoxy)ethoxy]pyridine-3-carboxylic acid

6-chloro-2-[2-(2-methylpropoxy)ethoxy]pyridine-3-carboxylic acid (PubChem CID 106447112) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is 6-chloro-2-[2-(2-methylpropoxy)ethoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[2-(2-methylpropoxy)ethoxy]pyridine-3-carboxylic acid
PubChem CID106447112
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name6-chloro-2-[2-(2-methylpropoxy)ethoxy]pyridine-3-carboxylic acid
SMILESCC(C)COCCOc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H16ClNO4/c1-8(2)7-17-5-6-18-11-9(12(15)16)3-4-10(13)14-11/h3-4,8H,5-7H2,1-2H3,(H,15,16)
InChIKeyWIDIXVXWXCCTFV-UHFFFAOYSA-N
XLogP2.48
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(2-methylpropoxy)ethoxy]pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-[2-(2-methylpropoxy)ethoxy]pyridine-3-carboxylic acid (CID 106447112) is 6-chloro-2-[2-(2-methylpropoxy)ethoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[2-(2-methylpropoxy)ethoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-[2-(2-methylpropoxy)ethoxy]pyridine-3-carboxylic acid is CC(C)COCCOc1nc(Cl)ccc1C(=O)O.
What is the InChIKey of 6-chloro-2-[2-(2-methylpropoxy)ethoxy]pyridine-3-carboxylic acid?
The InChIKey is WIDIXVXWXCCTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-8(2)7-17-5-6-18-11-9(12(15)16)3-4-10(13)14-11/h3-4,8H,5-7H2,1-2H3,(H,15,16).
What are the key properties of 6-chloro-2-[2-(2-methylpropoxy)ethoxy]pyridine-3-carboxylic acid?
6-chloro-2-[2-(2-methylpropoxy)ethoxy]pyridine-3-carboxylic acid has a molecular weight of 273.72 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(2-methylpropoxy)ethoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 106447112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).