methyl 6-bromo-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate

C13H16BrNO4 — CID 138518289

IUPACmethyl 6-bromo-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Br)ccc1OCC1CCOCC1
InChIInChI=1S/C13H16BrNO4/c1-17-13(16)12-10(2-3-11(14)15-12)19-8-9-4-6-18-7-5-9/h2-3,9H,4-8H2,1H3
InChIKeyVAJGHMLQWMTUIA-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.44
Rot. Bonds4

About methyl 6-bromo-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate

methyl 6-bromo-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate (PubChem CID 138518289) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is methyl 6-bromo-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate
PubChem CID138518289
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Namemethyl 6-bromo-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Br)ccc1OCC1CCOCC1
InChIInChI=1S/C13H16BrNO4/c1-17-13(16)12-10(2-3-11(14)15-12)19-8-9-4-6-18-7-5-9/h2-3,9H,4-8H2,1H3
InChIKeyVAJGHMLQWMTUIA-UHFFFAOYSA-N
XLogP2.44
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 6-bromo-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate?
The IUPAC name of methyl 6-bromo-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate (CID 138518289) is methyl 6-bromo-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate is COC(=O)c1nc(Br)ccc1OCC1CCOCC1.
What is the InChIKey of methyl 6-bromo-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate?
The InChIKey is VAJGHMLQWMTUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-17-13(16)12-10(2-3-11(14)15-12)19-8-9-4-6-18-7-5-9/h2-3,9H,4-8H2,1H3.
What are the key properties of methyl 6-bromo-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate?
methyl 6-bromo-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate has a molecular weight of 330.18 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 138518289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).