1-[[(2S)-oxan-2-yl]methyl]-2-oxopyridine-3-carbaldehyde

C12H15NO3 — CID 129494640

IUPAC1-[[(2S)-oxan-2-yl]methyl]-2-oxopyridine-3-carbaldehyde
SMILESO=Cc1cccn(C[C@@H]2CCCCO2)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/t11-/m0/s1
InChIKeyIJMILTICSASLIU-NSHDSACASA-N
MW221.26 g/mol
LogP1.23
Rot. Bonds3

About 1-[[(2S)-oxan-2-yl]methyl]-2-oxopyridine-3-carbaldehyde

1-[[(2S)-oxan-2-yl]methyl]-2-oxopyridine-3-carbaldehyde (PubChem CID 129494640) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-[[(2S)-oxan-2-yl]methyl]-2-oxopyridine-3-carbaldehyde.

Molecular Properties

Compound Name1-[[(2S)-oxan-2-yl]methyl]-2-oxopyridine-3-carbaldehyde
PubChem CID129494640
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name1-[[(2S)-oxan-2-yl]methyl]-2-oxopyridine-3-carbaldehyde
SMILESO=Cc1cccn(C[C@@H]2CCCCO2)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/t11-/m0/s1
InChIKeyIJMILTICSASLIU-NSHDSACASA-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-[[(2S)-oxan-2-yl]methyl]-2-oxopyridine-3-carbaldehyde?
The IUPAC name of 1-[[(2S)-oxan-2-yl]methyl]-2-oxopyridine-3-carbaldehyde (CID 129494640) is 1-[[(2S)-oxan-2-yl]methyl]-2-oxopyridine-3-carbaldehyde.
What is the SMILES notation for 1-[[(2S)-oxan-2-yl]methyl]-2-oxopyridine-3-carbaldehyde?
The canonical SMILES for 1-[[(2S)-oxan-2-yl]methyl]-2-oxopyridine-3-carbaldehyde is O=Cc1cccn(C[C@@H]2CCCCO2)c1=O.
What is the InChIKey of 1-[[(2S)-oxan-2-yl]methyl]-2-oxopyridine-3-carbaldehyde?
The InChIKey is IJMILTICSASLIU-NSHDSACASA-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/t11-/m0/s1.
What are the key properties of 1-[[(2S)-oxan-2-yl]methyl]-2-oxopyridine-3-carbaldehyde?
1-[[(2S)-oxan-2-yl]methyl]-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-[[(2S)-oxan-2-yl]methyl]-2-oxopyridine-3-carbaldehyde is sourced from PubChem (CID 129494640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).