tert-butyl 5-bromopyridine-3-carboxylate

C10H12BrNO2 — CID 18422124

IUPACtert-butyl 5-bromopyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cncc(Br)c1
InChIInChI=1S/C10H12BrNO2/c1-10(2,3)14-9(13)7-4-8(11)6-12-5-7/h4-6H,1-3H3
InChIKeyDINKXUCRJBUQAZ-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.80
Rot. Bonds1

About tert-butyl 5-bromopyridine-3-carboxylate

tert-butyl 5-bromopyridine-3-carboxylate (PubChem CID 18422124) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is tert-butyl 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromopyridine-3-carboxylate
PubChem CID18422124
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Nametert-butyl 5-bromopyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cncc(Br)c1
InChIInChI=1S/C10H12BrNO2/c1-10(2,3)14-9(13)7-4-8(11)6-12-5-7/h4-6H,1-3H3
InChIKeyDINKXUCRJBUQAZ-UHFFFAOYSA-N
XLogP2.80
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromopyridine-3-carboxylate?
The IUPAC name of tert-butyl 5-bromopyridine-3-carboxylate (CID 18422124) is tert-butyl 5-bromopyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-bromopyridine-3-carboxylate?
The canonical SMILES for tert-butyl 5-bromopyridine-3-carboxylate is CC(C)(C)OC(=O)c1cncc(Br)c1.
What is the InChIKey of tert-butyl 5-bromopyridine-3-carboxylate?
The InChIKey is DINKXUCRJBUQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-10(2,3)14-9(13)7-4-8(11)6-12-5-7/h4-6H,1-3H3.
What are the key properties of tert-butyl 5-bromopyridine-3-carboxylate?
tert-butyl 5-bromopyridine-3-carboxylate has a molecular weight of 258.11 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 18422124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).