methyl 1-(furan-2-ylmethyl)-6-oxopyridine-3-carboxylate

C12H11NO4 — CID 659194

IUPACmethyl 1-(furan-2-ylmethyl)-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(Cc2ccco2)c1
InChIInChI=1S/C12H11NO4/c1-16-12(15)9-4-5-11(14)13(7-9)8-10-3-2-6-17-10/h2-7H,8H2,1H3
InChIKeyIBLIWXSZYBJDJQ-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.28
Rot. Bonds3

About methyl 1-(furan-2-ylmethyl)-6-oxopyridine-3-carboxylate

methyl 1-(furan-2-ylmethyl)-6-oxopyridine-3-carboxylate (PubChem CID 659194) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is methyl 1-(furan-2-ylmethyl)-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(furan-2-ylmethyl)-6-oxopyridine-3-carboxylate
PubChem CID659194
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Namemethyl 1-(furan-2-ylmethyl)-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(Cc2ccco2)c1
InChIInChI=1S/C12H11NO4/c1-16-12(15)9-4-5-11(14)13(7-9)8-10-3-2-6-17-10/h2-7H,8H2,1H3
InChIKeyIBLIWXSZYBJDJQ-UHFFFAOYSA-N
XLogP1.28
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(furan-2-ylmethyl)-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-(furan-2-ylmethyl)-6-oxopyridine-3-carboxylate (CID 659194) is methyl 1-(furan-2-ylmethyl)-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(furan-2-ylmethyl)-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-(furan-2-ylmethyl)-6-oxopyridine-3-carboxylate is COC(=O)c1ccc(=O)n(Cc2ccco2)c1.
What is the InChIKey of methyl 1-(furan-2-ylmethyl)-6-oxopyridine-3-carboxylate?
The InChIKey is IBLIWXSZYBJDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-16-12(15)9-4-5-11(14)13(7-9)8-10-3-2-6-17-10/h2-7H,8H2,1H3.
What are the key properties of methyl 1-(furan-2-ylmethyl)-6-oxopyridine-3-carboxylate?
methyl 1-(furan-2-ylmethyl)-6-oxopyridine-3-carboxylate has a molecular weight of 233.22 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(furan-2-ylmethyl)-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 659194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).