5-tert-butyl-2,4-dichloropyridine-3-carboxylic acid

C10H11Cl2NO2 — CID 146494137

IUPAC5-tert-butyl-2,4-dichloropyridine-3-carboxylic acid
SMILESCC(C)(C)c1cnc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C10H11Cl2NO2/c1-10(2,3)5-4-13-8(12)6(7(5)11)9(14)15/h4H,1-3H3,(H,14,15)
InChIKeyGFRXKLPEHHNUMB-UHFFFAOYSA-N
MW248.11 g/mol
LogP3.38
Rot. Bonds1

About 5-tert-butyl-2,4-dichloropyridine-3-carboxylic acid

5-tert-butyl-2,4-dichloropyridine-3-carboxylic acid (PubChem CID 146494137) has the molecular formula C10H11Cl2NO2 and a molecular weight of 248.11 g/mol. Its IUPAC name is 5-tert-butyl-2,4-dichloropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-2,4-dichloropyridine-3-carboxylic acid
PubChem CID146494137
Molecular FormulaC10H11Cl2NO2
Molecular Weight248.11 g/mol
Exact Mass247.02
IUPAC Name5-tert-butyl-2,4-dichloropyridine-3-carboxylic acid
SMILESCC(C)(C)c1cnc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C10H11Cl2NO2/c1-10(2,3)5-4-13-8(12)6(7(5)11)9(14)15/h4H,1-3H3,(H,14,15)
InChIKeyGFRXKLPEHHNUMB-UHFFFAOYSA-N
XLogP3.38
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,4-dichloropyridine-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-2,4-dichloropyridine-3-carboxylic acid (CID 146494137) is 5-tert-butyl-2,4-dichloropyridine-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-2,4-dichloropyridine-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-2,4-dichloropyridine-3-carboxylic acid is CC(C)(C)c1cnc(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 5-tert-butyl-2,4-dichloropyridine-3-carboxylic acid?
The InChIKey is GFRXKLPEHHNUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO2/c1-10(2,3)5-4-13-8(12)6(7(5)11)9(14)15/h4H,1-3H3,(H,14,15).
What are the key properties of 5-tert-butyl-2,4-dichloropyridine-3-carboxylic acid?
5-tert-butyl-2,4-dichloropyridine-3-carboxylic acid has a molecular weight of 248.11 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,4-dichloropyridine-3-carboxylic acid is sourced from PubChem (CID 146494137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).