(5-formylfuran-2-yl)methyl pyridine-4-carboxylate

C12H9NO4 — CID 126696505

IUPAC(5-formylfuran-2-yl)methyl pyridine-4-carboxylate
SMILESO=Cc1ccc(COC(=O)c2ccncc2)o1
InChIInChI=1S/C12H9NO4/c14-7-10-1-2-11(17-10)8-16-12(15)9-3-5-13-6-4-9/h1-7H,8H2
InChIKeyOSJSMWXDWUGFOJ-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.84
Rot. Bonds4

About (5-formylfuran-2-yl)methyl pyridine-4-carboxylate

(5-formylfuran-2-yl)methyl pyridine-4-carboxylate (PubChem CID 126696505) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is (5-formylfuran-2-yl)methyl pyridine-4-carboxylate.

Molecular Properties

Compound Name(5-formylfuran-2-yl)methyl pyridine-4-carboxylate
PubChem CID126696505
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name(5-formylfuran-2-yl)methyl pyridine-4-carboxylate
SMILESO=Cc1ccc(COC(=O)c2ccncc2)o1
InChIInChI=1S/C12H9NO4/c14-7-10-1-2-11(17-10)8-16-12(15)9-3-5-13-6-4-9/h1-7H,8H2
InChIKeyOSJSMWXDWUGFOJ-UHFFFAOYSA-N
XLogP1.84
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-formylfuran-2-yl)methyl pyridine-4-carboxylate?
The IUPAC name of (5-formylfuran-2-yl)methyl pyridine-4-carboxylate (CID 126696505) is (5-formylfuran-2-yl)methyl pyridine-4-carboxylate.
What is the SMILES notation for (5-formylfuran-2-yl)methyl pyridine-4-carboxylate?
The canonical SMILES for (5-formylfuran-2-yl)methyl pyridine-4-carboxylate is O=Cc1ccc(COC(=O)c2ccncc2)o1.
What is the InChIKey of (5-formylfuran-2-yl)methyl pyridine-4-carboxylate?
The InChIKey is OSJSMWXDWUGFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c14-7-10-1-2-11(17-10)8-16-12(15)9-3-5-13-6-4-9/h1-7H,8H2.
What are the key properties of (5-formylfuran-2-yl)methyl pyridine-4-carboxylate?
(5-formylfuran-2-yl)methyl pyridine-4-carboxylate has a molecular weight of 231.21 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formylfuran-2-yl)methyl pyridine-4-carboxylate is sourced from PubChem (CID 126696505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).