N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridine-3-carboxamide

C14H12N2O4 — CID 2531332

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(=O)[nH]c1
InChIInChI=1S/C14H12N2O4/c17-13-4-2-10(7-15-13)14(18)16-6-9-1-3-11-12(5-9)20-8-19-11/h1-5,7H,6,8H2,(H,15,17)(H,16,18)
InChIKeyORKAQZBSDHLIFD-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.03
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 2531332) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridine-3-carboxamide
PubChem CID2531332
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(=O)[nH]c1
InChIInChI=1S/C14H12N2O4/c17-13-4-2-10(7-15-13)14(18)16-6-9-1-3-11-12(5-9)20-8-19-11/h1-5,7H,6,8H2,(H,15,17)(H,16,18)
InChIKeyORKAQZBSDHLIFD-UHFFFAOYSA-N
XLogP1.03
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridine-3-carboxamide (CID 2531332) is N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(=O)[nH]c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridine-3-carboxamide?
The InChIKey is ORKAQZBSDHLIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-13-4-2-10(7-15-13)14(18)16-6-9-1-3-11-12(5-9)20-8-19-11/h1-5,7H,6,8H2,(H,15,17)(H,16,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 272.26 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 2531332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).