tert-butyl 5-bromo-4-methylpyridine-2-carboxylate

C11H14BrNO2 — CID 131612137

IUPACtert-butyl 5-bromo-4-methylpyridine-2-carboxylate
SMILESCc1cc(C(=O)OC(C)(C)C)ncc1Br
InChIInChI=1S/C11H14BrNO2/c1-7-5-9(13-6-8(7)12)10(14)15-11(2,3)4/h5-6H,1-4H3
InChIKeyNTZQTRWMOIFECW-UHFFFAOYSA-N
MW272.14 g/mol
LogP3.11
Rot. Bonds1

About tert-butyl 5-bromo-4-methylpyridine-2-carboxylate

tert-butyl 5-bromo-4-methylpyridine-2-carboxylate (PubChem CID 131612137) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is tert-butyl 5-bromo-4-methylpyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-4-methylpyridine-2-carboxylate
PubChem CID131612137
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Nametert-butyl 5-bromo-4-methylpyridine-2-carboxylate
SMILESCc1cc(C(=O)OC(C)(C)C)ncc1Br
InChIInChI=1S/C11H14BrNO2/c1-7-5-9(13-6-8(7)12)10(14)15-11(2,3)4/h5-6H,1-4H3
InChIKeyNTZQTRWMOIFECW-UHFFFAOYSA-N
XLogP3.11
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-4-methylpyridine-2-carboxylate?
The IUPAC name of tert-butyl 5-bromo-4-methylpyridine-2-carboxylate (CID 131612137) is tert-butyl 5-bromo-4-methylpyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-4-methylpyridine-2-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-4-methylpyridine-2-carboxylate is Cc1cc(C(=O)OC(C)(C)C)ncc1Br.
What is the InChIKey of tert-butyl 5-bromo-4-methylpyridine-2-carboxylate?
The InChIKey is NTZQTRWMOIFECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-7-5-9(13-6-8(7)12)10(14)15-11(2,3)4/h5-6H,1-4H3.
What are the key properties of tert-butyl 5-bromo-4-methylpyridine-2-carboxylate?
tert-butyl 5-bromo-4-methylpyridine-2-carboxylate has a molecular weight of 272.14 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-4-methylpyridine-2-carboxylate is sourced from PubChem (CID 131612137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).