methyl 5-bromo-6-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carboxylate

C13H11BrN2O3 — CID 661001

IUPACmethyl 5-bromo-6-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(Cc2ccncc2)c1
InChIInChI=1S/C13H11BrN2O3/c1-19-13(18)10-6-11(14)12(17)16(8-10)7-9-2-4-15-5-3-9/h2-6,8H,7H2,1H3
InChIKeyKDGHQGPBZNKUHV-UHFFFAOYSA-N
MW323.15 g/mol
LogP1.84
Rot. Bonds3

About methyl 5-bromo-6-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carboxylate

methyl 5-bromo-6-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carboxylate (PubChem CID 661001) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is methyl 5-bromo-6-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carboxylate
PubChem CID661001
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Namemethyl 5-bromo-6-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(Cc2ccncc2)c1
InChIInChI=1S/C13H11BrN2O3/c1-19-13(18)10-6-11(14)12(17)16(8-10)7-9-2-4-15-5-3-9/h2-6,8H,7H2,1H3
InChIKeyKDGHQGPBZNKUHV-UHFFFAOYSA-N
XLogP1.84
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-6-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carboxylate (CID 661001) is methyl 5-bromo-6-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-6-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carboxylate is COC(=O)c1cc(Br)c(=O)n(Cc2ccncc2)c1.
What is the InChIKey of methyl 5-bromo-6-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carboxylate?
The InChIKey is KDGHQGPBZNKUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-19-13(18)10-6-11(14)12(17)16(8-10)7-9-2-4-15-5-3-9/h2-6,8H,7H2,1H3.
What are the key properties of methyl 5-bromo-6-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carboxylate?
methyl 5-bromo-6-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carboxylate has a molecular weight of 323.15 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carboxylate is sourced from PubChem (CID 661001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).