tert-butyl 2-bromo-4-chloropyridine-3-carboxylate

C10H11BrClNO2 — CID 166524653

IUPACtert-butyl 2-bromo-4-chloropyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(Cl)ccnc1Br
InChIInChI=1S/C10H11BrClNO2/c1-10(2,3)15-9(14)7-6(12)4-5-13-8(7)11/h4-5H,1-3H3
InChIKeyRKOCUMBIJJUXGL-UHFFFAOYSA-N
MW292.56 g/mol
LogP3.45
Rot. Bonds1

About tert-butyl 2-bromo-4-chloropyridine-3-carboxylate

tert-butyl 2-bromo-4-chloropyridine-3-carboxylate (PubChem CID 166524653) has the molecular formula C10H11BrClNO2 and a molecular weight of 292.56 g/mol. Its IUPAC name is tert-butyl 2-bromo-4-chloropyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-4-chloropyridine-3-carboxylate
PubChem CID166524653
Molecular FormulaC10H11BrClNO2
Molecular Weight292.56 g/mol
Exact Mass290.97
IUPAC Nametert-butyl 2-bromo-4-chloropyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(Cl)ccnc1Br
InChIInChI=1S/C10H11BrClNO2/c1-10(2,3)15-9(14)7-6(12)4-5-13-8(7)11/h4-5H,1-3H3
InChIKeyRKOCUMBIJJUXGL-UHFFFAOYSA-N
XLogP3.45
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.56
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl 2-bromo-4-chloropyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-bromo-4-chloropyridine-3-carboxylate (CID 166524653) is tert-butyl 2-bromo-4-chloropyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-4-chloropyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-4-chloropyridine-3-carboxylate is CC(C)(C)OC(=O)c1c(Cl)ccnc1Br.
What is the InChIKey of tert-butyl 2-bromo-4-chloropyridine-3-carboxylate?
The InChIKey is RKOCUMBIJJUXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO2/c1-10(2,3)15-9(14)7-6(12)4-5-13-8(7)11/h4-5H,1-3H3.
What are the key properties of tert-butyl 2-bromo-4-chloropyridine-3-carboxylate?
tert-butyl 2-bromo-4-chloropyridine-3-carboxylate has a molecular weight of 292.56 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-4-chloropyridine-3-carboxylate is sourced from PubChem (CID 166524653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).