1-(oxan-4-ylmethyl)-2-oxopyridine-3-carbaldehyde

C12H15NO3 — CID 121208406

IUPAC1-(oxan-4-ylmethyl)-2-oxopyridine-3-carbaldehyde
SMILESO=Cc1cccn(CC2CCOCC2)c1=O
InChIInChI=1S/C12H15NO3/c14-9-11-2-1-5-13(12(11)15)8-10-3-6-16-7-4-10/h1-2,5,9-10H,3-4,6-8H2
InChIKeyBUFSBQVRYNREDX-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.09
Rot. Bonds3

About 1-(oxan-4-ylmethyl)-2-oxopyridine-3-carbaldehyde

1-(oxan-4-ylmethyl)-2-oxopyridine-3-carbaldehyde (PubChem CID 121208406) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)-2-oxopyridine-3-carbaldehyde.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)-2-oxopyridine-3-carbaldehyde
PubChem CID121208406
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name1-(oxan-4-ylmethyl)-2-oxopyridine-3-carbaldehyde
SMILESO=Cc1cccn(CC2CCOCC2)c1=O
InChIInChI=1S/C12H15NO3/c14-9-11-2-1-5-13(12(11)15)8-10-3-6-16-7-4-10/h1-2,5,9-10H,3-4,6-8H2
InChIKeyBUFSBQVRYNREDX-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
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-4-ylmethyl)-2-oxopyridine-3-carbaldehyde?
The IUPAC name of 1-(oxan-4-ylmethyl)-2-oxopyridine-3-carbaldehyde (CID 121208406) is 1-(oxan-4-ylmethyl)-2-oxopyridine-3-carbaldehyde.
What is the SMILES notation for 1-(oxan-4-ylmethyl)-2-oxopyridine-3-carbaldehyde?
The canonical SMILES for 1-(oxan-4-ylmethyl)-2-oxopyridine-3-carbaldehyde is O=Cc1cccn(CC2CCOCC2)c1=O.
What is the InChIKey of 1-(oxan-4-ylmethyl)-2-oxopyridine-3-carbaldehyde?
The InChIKey is BUFSBQVRYNREDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-9-11-2-1-5-13(12(11)15)8-10-3-6-16-7-4-10/h1-2,5,9-10H,3-4,6-8H2.
What are the key properties of 1-(oxan-4-ylmethyl)-2-oxopyridine-3-carbaldehyde?
1-(oxan-4-ylmethyl)-2-oxopyridine-3-carbaldehyde has a molecular weight of 221.26 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)-2-oxopyridine-3-carbaldehyde is sourced from PubChem (CID 121208406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).