tert-butyl 3-(6-bromo-2-pyridinyl)-3-oxopropanoate

C12H14BrNO3 — CID 162531785

IUPACtert-butyl 3-(6-bromo-2-pyridinyl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1cccc(Br)n1
InChIInChI=1S/C12H14BrNO3/c1-12(2,3)17-11(16)7-9(15)8-5-4-6-10(13)14-8/h4-6H,7H2,1-3H3
InChIKeyBMEVNVLLWAWLIT-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl 3-(6-bromo-2-pyridinyl)-3-oxopropanoate

tert-butyl 3-(6-bromo-2-pyridinyl)-3-oxopropanoate (PubChem CID 162531785) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is tert-butyl 3-(6-bromo-2-pyridinyl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(6-bromo-2-pyridinyl)-3-oxopropanoate
PubChem CID162531785
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Nametert-butyl 3-(6-bromo-2-pyridinyl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1cccc(Br)n1
InChIInChI=1S/C12H14BrNO3/c1-12(2,3)17-11(16)7-9(15)8-5-4-6-10(13)14-8/h4-6H,7H2,1-3H3
InChIKeyBMEVNVLLWAWLIT-UHFFFAOYSA-N
XLogP2.76
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-bromo-2-pyridinyl)-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(6-bromo-2-pyridinyl)-3-oxopropanoate (CID 162531785) is tert-butyl 3-(6-bromo-2-pyridinyl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(6-bromo-2-pyridinyl)-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(6-bromo-2-pyridinyl)-3-oxopropanoate is CC(C)(C)OC(=O)CC(=O)c1cccc(Br)n1.
What is the InChIKey of tert-butyl 3-(6-bromo-2-pyridinyl)-3-oxopropanoate?
The InChIKey is BMEVNVLLWAWLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-12(2,3)17-11(16)7-9(15)8-5-4-6-10(13)14-8/h4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 3-(6-bromo-2-pyridinyl)-3-oxopropanoate?
tert-butyl 3-(6-bromo-2-pyridinyl)-3-oxopropanoate has a molecular weight of 300.15 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-bromo-2-pyridinyl)-3-oxopropanoate is sourced from PubChem (CID 162531785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).