1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbaldehyde

C12H15NO3 — CID 121208413

IUPAC1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbaldehyde
SMILESO=Cc1cccn(CC2CCCCO2)c1=O
InChIInChI=1S/C12H15NO3/c14-9-10-4-3-6-13(12(10)15)8-11-5-1-2-7-16-11/h3-4,6,9,11H,1-2,5,7-8H2
InChIKeyIJMILTICSASLIU-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.23
Rot. Bonds3

About 1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbaldehyde

1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbaldehyde (PubChem CID 121208413) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbaldehyde.

Molecular Properties

Compound Name1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbaldehyde
PubChem CID121208413
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbaldehyde
SMILESO=Cc1cccn(CC2CCCCO2)c1=O
InChIInChI=1S/C12H15NO3/c14-9-10-4-3-6-13(12(10)15)8-11-5-1-2-7-16-11/h3-4,6,9,11H,1-2,5,7-8H2
InChIKeyIJMILTICSASLIU-UHFFFAOYSA-N
XLogP1.23
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbaldehyde?
The IUPAC name of 1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbaldehyde (CID 121208413) is 1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbaldehyde.
What is the SMILES notation for 1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbaldehyde?
The canonical SMILES for 1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbaldehyde is O=Cc1cccn(CC2CCCCO2)c1=O.
What is the InChIKey of 1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbaldehyde?
The InChIKey is IJMILTICSASLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-9-10-4-3-6-13(12(10)15)8-11-5-1-2-7-16-11/h3-4,6,9,11H,1-2,5,7-8H2.
What are the key properties of 1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbaldehyde?
1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbaldehyde has a molecular weight of 221.26 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbaldehyde is sourced from PubChem (CID 121208413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).