methyl 5-bromo-6-oxo-1-(2-phenylethyl)pyridine-3-carboxylate

C15H14BrNO3 — CID 661209

IUPACmethyl 5-bromo-6-oxo-1-(2-phenylethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(CCc2ccccc2)c1
InChIInChI=1S/C15H14BrNO3/c1-20-15(19)12-9-13(16)14(18)17(10-12)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
InChIKeyFEYZJHBPTCWPEJ-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.64
Rot. Bonds4

About methyl 5-bromo-6-oxo-1-(2-phenylethyl)pyridine-3-carboxylate

methyl 5-bromo-6-oxo-1-(2-phenylethyl)pyridine-3-carboxylate (PubChem CID 661209) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is methyl 5-bromo-6-oxo-1-(2-phenylethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-oxo-1-(2-phenylethyl)pyridine-3-carboxylate
PubChem CID661209
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Namemethyl 5-bromo-6-oxo-1-(2-phenylethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(CCc2ccccc2)c1
InChIInChI=1S/C15H14BrNO3/c1-20-15(19)12-9-13(16)14(18)17(10-12)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
InChIKeyFEYZJHBPTCWPEJ-UHFFFAOYSA-N
XLogP2.64
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-oxo-1-(2-phenylethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-6-oxo-1-(2-phenylethyl)pyridine-3-carboxylate (CID 661209) is methyl 5-bromo-6-oxo-1-(2-phenylethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-oxo-1-(2-phenylethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-6-oxo-1-(2-phenylethyl)pyridine-3-carboxylate is COC(=O)c1cc(Br)c(=O)n(CCc2ccccc2)c1.
What is the InChIKey of methyl 5-bromo-6-oxo-1-(2-phenylethyl)pyridine-3-carboxylate?
The InChIKey is FEYZJHBPTCWPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-20-15(19)12-9-13(16)14(18)17(10-12)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3.
What are the key properties of methyl 5-bromo-6-oxo-1-(2-phenylethyl)pyridine-3-carboxylate?
methyl 5-bromo-6-oxo-1-(2-phenylethyl)pyridine-3-carboxylate has a molecular weight of 336.19 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-oxo-1-(2-phenylethyl)pyridine-3-carboxylate is sourced from PubChem (CID 661209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).