2-tert-butyl-2,6-dichloro-1H-pyridine-4-carboxylic acid

C10H13Cl2NO2 — CID 68818212

IUPAC2-tert-butyl-2,6-dichloro-1H-pyridine-4-carboxylic acid
SMILESCC(C)(C)C1(Cl)C=C(C(=O)O)C=C(Cl)N1
InChIInChI=1S/C10H13Cl2NO2/c1-9(2,3)10(12)5-6(8(14)15)4-7(11)13-10/h4-5,13H,1-3H3,(H,14,15)
InChIKeySCCBRSXFADFJJU-UHFFFAOYSA-N
MW250.12 g/mol
LogP2.66
Rot. Bonds1

About 2-tert-butyl-2,6-dichloro-1H-pyridine-4-carboxylic acid

2-tert-butyl-2,6-dichloro-1H-pyridine-4-carboxylic acid (PubChem CID 68818212) has the molecular formula C10H13Cl2NO2 and a molecular weight of 250.12 g/mol. Its IUPAC name is 2-tert-butyl-2,6-dichloro-1H-pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-2,6-dichloro-1H-pyridine-4-carboxylic acid
PubChem CID68818212
Molecular FormulaC10H13Cl2NO2
Molecular Weight250.12 g/mol
Exact Mass249.03
IUPAC Name2-tert-butyl-2,6-dichloro-1H-pyridine-4-carboxylic acid
SMILESCC(C)(C)C1(Cl)C=C(C(=O)O)C=C(Cl)N1
InChIInChI=1S/C10H13Cl2NO2/c1-9(2,3)10(12)5-6(8(14)15)4-7(11)13-10/h4-5,13H,1-3H3,(H,14,15)
InChIKeySCCBRSXFADFJJU-UHFFFAOYSA-N
XLogP2.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2,6-dichloro-1H-pyridine-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-2,6-dichloro-1H-pyridine-4-carboxylic acid (CID 68818212) is 2-tert-butyl-2,6-dichloro-1H-pyridine-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-2,6-dichloro-1H-pyridine-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-2,6-dichloro-1H-pyridine-4-carboxylic acid is CC(C)(C)C1(Cl)C=C(C(=O)O)C=C(Cl)N1.
What is the InChIKey of 2-tert-butyl-2,6-dichloro-1H-pyridine-4-carboxylic acid?
The InChIKey is SCCBRSXFADFJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2NO2/c1-9(2,3)10(12)5-6(8(14)15)4-7(11)13-10/h4-5,13H,1-3H3,(H,14,15).
What are the key properties of 2-tert-butyl-2,6-dichloro-1H-pyridine-4-carboxylic acid?
2-tert-butyl-2,6-dichloro-1H-pyridine-4-carboxylic acid has a molecular weight of 250.12 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2,6-dichloro-1H-pyridine-4-carboxylic acid is sourced from PubChem (CID 68818212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).