1,3-benzodioxol-5-yl pyridine-4-carboxylate

C13H9NO4 — CID 2669338

IUPAC1,3-benzodioxol-5-yl pyridine-4-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)c1ccncc1
InChIInChI=1S/C13H9NO4/c15-13(9-3-5-14-6-4-9)18-10-1-2-11-12(7-10)17-8-16-11/h1-7H,8H2
InChIKeyIIKRZJXUCSNLGR-UHFFFAOYSA-N
MW243.22 g/mol
LogP2.03
Rot. Bonds2

About 1,3-benzodioxol-5-yl pyridine-4-carboxylate

1,3-benzodioxol-5-yl pyridine-4-carboxylate (PubChem CID 2669338) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl pyridine-4-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl pyridine-4-carboxylate
PubChem CID2669338
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name1,3-benzodioxol-5-yl pyridine-4-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)c1ccncc1
InChIInChI=1S/C13H9NO4/c15-13(9-3-5-14-6-4-9)18-10-1-2-11-12(7-10)17-8-16-11/h1-7H,8H2
InChIKeyIIKRZJXUCSNLGR-UHFFFAOYSA-N
XLogP2.03
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl pyridine-4-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl pyridine-4-carboxylate (CID 2669338) is 1,3-benzodioxol-5-yl pyridine-4-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl pyridine-4-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl pyridine-4-carboxylate is O=C(Oc1ccc2c(c1)OCO2)c1ccncc1.
What is the InChIKey of 1,3-benzodioxol-5-yl pyridine-4-carboxylate?
The InChIKey is IIKRZJXUCSNLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c15-13(9-3-5-14-6-4-9)18-10-1-2-11-12(7-10)17-8-16-11/h1-7H,8H2.
What are the key properties of 1,3-benzodioxol-5-yl pyridine-4-carboxylate?
1,3-benzodioxol-5-yl pyridine-4-carboxylate has a molecular weight of 243.22 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl pyridine-4-carboxylate is sourced from PubChem (CID 2669338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).