2-cyclobutylethyl 2-bromopyridine-3-carboxylate

C12H14BrNO2 — CID 106206637

IUPAC2-cyclobutylethyl 2-bromopyridine-3-carboxylate
SMILESO=C(OCCC1CCC1)c1cccnc1Br
InChIInChI=1S/C12H14BrNO2/c13-11-10(5-2-7-14-11)12(15)16-8-6-9-3-1-4-9/h2,5,7,9H,1,3-4,6,8H2
InChIKeyQDNISSBYOQNUOY-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.19
Rot. Bonds4

About 2-cyclobutylethyl 2-bromopyridine-3-carboxylate

2-cyclobutylethyl 2-bromopyridine-3-carboxylate (PubChem CID 106206637) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 2-cyclobutylethyl 2-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name2-cyclobutylethyl 2-bromopyridine-3-carboxylate
PubChem CID106206637
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name2-cyclobutylethyl 2-bromopyridine-3-carboxylate
SMILESO=C(OCCC1CCC1)c1cccnc1Br
InChIInChI=1S/C12H14BrNO2/c13-11-10(5-2-7-14-11)12(15)16-8-6-9-3-1-4-9/h2,5,7,9H,1,3-4,6,8H2
InChIKeyQDNISSBYOQNUOY-UHFFFAOYSA-N
XLogP3.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.19
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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Related Compounds

2-cyclobutylethyl 3-aminopyridine-2-carboxylate
CID 106202957
3-bromo-2-(2-cyclobutylethoxy)pyridine
CID 106203696
2-bromo-N-(cyclobutylmethyl)-N-methylpyridine-3-carboxamide
CID 103752776
(2-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone
CID 103752661
2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate
CID 106207160
2-bromo-N-(cyclohexylmethyl)-N-methylpyridine-3-carboxamide
CID 103754238
2-cyclopropylethyl 2-sulfanylbenzoate
CID 106207984
ethyl 2-(cyclobutylmethylamino)pyridine-3-carboxylate
CID 43298774
cyclohexylmethyl 2-fluoropyridine-3-carboxylate
CID 107271838
(2-bromo-3-pyridinyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103752797
methyl 3-amino-2-(2-cyclobutylethoxy)pyridine-4-carboxylate
CID 114157712
2-bromo-N-[2-(4-methylcyclohexyl)ethyl]pyridine-3-carboxamide
CID 114036166

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylethyl 2-bromopyridine-3-carboxylate?
The IUPAC name of 2-cyclobutylethyl 2-bromopyridine-3-carboxylate (CID 106206637) is 2-cyclobutylethyl 2-bromopyridine-3-carboxylate.
What is the SMILES notation for 2-cyclobutylethyl 2-bromopyridine-3-carboxylate?
The canonical SMILES for 2-cyclobutylethyl 2-bromopyridine-3-carboxylate is O=C(OCCC1CCC1)c1cccnc1Br.
What is the InChIKey of 2-cyclobutylethyl 2-bromopyridine-3-carboxylate?
The InChIKey is QDNISSBYOQNUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c13-11-10(5-2-7-14-11)12(15)16-8-6-9-3-1-4-9/h2,5,7,9H,1,3-4,6,8H2.
What are the key properties of 2-cyclobutylethyl 2-bromopyridine-3-carboxylate?
2-cyclobutylethyl 2-bromopyridine-3-carboxylate has a molecular weight of 284.15 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylethyl 2-bromopyridine-3-carboxylate is sourced from PubChem (CID 106206637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).