2-tert-butyl-6-chloropyridine-4-carboxylic acid

C10H12ClNO2 — CID 43840583

IUPAC2-tert-butyl-6-chloropyridine-4-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C10H12ClNO2/c1-10(2,3)7-4-6(9(13)14)5-8(11)12-7/h4-5H,1-3H3,(H,13,14)
InChIKeyKFSUWIKTBQSUJX-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.73
Rot. Bonds1

About 2-tert-butyl-6-chloropyridine-4-carboxylic acid

2-tert-butyl-6-chloropyridine-4-carboxylic acid (PubChem CID 43840583) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 2-tert-butyl-6-chloropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-6-chloropyridine-4-carboxylic acid
PubChem CID43840583
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name2-tert-butyl-6-chloropyridine-4-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C10H12ClNO2/c1-10(2,3)7-4-6(9(13)14)5-8(11)12-7/h4-5H,1-3H3,(H,13,14)
InChIKeyKFSUWIKTBQSUJX-UHFFFAOYSA-N
XLogP2.73
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.73
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 2-tert-butyl-6-chloropyridine-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-6-chloropyridine-4-carboxylic acid (CID 43840583) is 2-tert-butyl-6-chloropyridine-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-6-chloropyridine-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-6-chloropyridine-4-carboxylic acid is CC(C)(C)c1cc(C(=O)O)cc(Cl)n1.
What is the InChIKey of 2-tert-butyl-6-chloropyridine-4-carboxylic acid?
The InChIKey is KFSUWIKTBQSUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-10(2,3)7-4-6(9(13)14)5-8(11)12-7/h4-5H,1-3H3,(H,13,14).
What are the key properties of 2-tert-butyl-6-chloropyridine-4-carboxylic acid?
2-tert-butyl-6-chloropyridine-4-carboxylic acid has a molecular weight of 213.66 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloropyridine-4-carboxylic acid is sourced from PubChem (CID 43840583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).