methyl 1-(1,3-benzodioxol-5-ylmethyl)-6-oxopyridine-3-carboxylate

C15H13NO5 — CID 660148

IUPACmethyl 1-(1,3-benzodioxol-5-ylmethyl)-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H13NO5/c1-19-15(18)11-3-5-14(17)16(8-11)7-10-2-4-12-13(6-10)21-9-20-12/h2-6,8H,7,9H2,1H3
InChIKeyYXAZDMOLABOJGK-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.41
Rot. Bonds3

About methyl 1-(1,3-benzodioxol-5-ylmethyl)-6-oxopyridine-3-carboxylate

methyl 1-(1,3-benzodioxol-5-ylmethyl)-6-oxopyridine-3-carboxylate (PubChem CID 660148) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is methyl 1-(1,3-benzodioxol-5-ylmethyl)-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-benzodioxol-5-ylmethyl)-6-oxopyridine-3-carboxylate
PubChem CID660148
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Namemethyl 1-(1,3-benzodioxol-5-ylmethyl)-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H13NO5/c1-19-15(18)11-3-5-14(17)16(8-11)7-10-2-4-12-13(6-10)21-9-20-12/h2-6,8H,7,9H2,1H3
InChIKeyYXAZDMOLABOJGK-UHFFFAOYSA-N
XLogP1.41
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-benzodioxol-5-ylmethyl)-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-(1,3-benzodioxol-5-ylmethyl)-6-oxopyridine-3-carboxylate (CID 660148) is methyl 1-(1,3-benzodioxol-5-ylmethyl)-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(1,3-benzodioxol-5-ylmethyl)-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-(1,3-benzodioxol-5-ylmethyl)-6-oxopyridine-3-carboxylate is COC(=O)c1ccc(=O)n(Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of methyl 1-(1,3-benzodioxol-5-ylmethyl)-6-oxopyridine-3-carboxylate?
The InChIKey is YXAZDMOLABOJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-19-15(18)11-3-5-14(17)16(8-11)7-10-2-4-12-13(6-10)21-9-20-12/h2-6,8H,7,9H2,1H3.
What are the key properties of methyl 1-(1,3-benzodioxol-5-ylmethyl)-6-oxopyridine-3-carboxylate?
methyl 1-(1,3-benzodioxol-5-ylmethyl)-6-oxopyridine-3-carboxylate has a molecular weight of 287.27 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-benzodioxol-5-ylmethyl)-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 660148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).