3-[6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]benzaldehyde

C16H16N2O2 — CID 121283989

IUPAC3-[6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]benzaldehyde
SMILESCN1CC(Oc2cccc(-c3cccc(C=O)c3)n2)C1
InChIInChI=1S/C16H16N2O2/c1-18-9-14(10-18)20-16-7-3-6-15(17-16)13-5-2-4-12(8-13)11-19/h2-8,11,14H,9-10H2,1H3
InChIKeyAEVDVQDVXOQTLA-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.25
Rot. Bonds4

About 3-[6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]benzaldehyde

3-[6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]benzaldehyde (PubChem CID 121283989) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]benzaldehyde.

Molecular Properties

Compound Name3-[6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]benzaldehyde
PubChem CID121283989
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name3-[6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]benzaldehyde
SMILESCN1CC(Oc2cccc(-c3cccc(C=O)c3)n2)C1
InChIInChI=1S/C16H16N2O2/c1-18-9-14(10-18)20-16-7-3-6-15(17-16)13-5-2-4-12(8-13)11-19/h2-8,11,14H,9-10H2,1H3
InChIKeyAEVDVQDVXOQTLA-UHFFFAOYSA-N
XLogP2.25
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.25
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 3-[6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]benzaldehyde?
The IUPAC name of 3-[6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]benzaldehyde (CID 121283989) is 3-[6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]benzaldehyde.
What is the SMILES notation for 3-[6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]benzaldehyde?
The canonical SMILES for 3-[6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]benzaldehyde is CN1CC(Oc2cccc(-c3cccc(C=O)c3)n2)C1.
What is the InChIKey of 3-[6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]benzaldehyde?
The InChIKey is AEVDVQDVXOQTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-18-9-14(10-18)20-16-7-3-6-15(17-16)13-5-2-4-12(8-13)11-19/h2-8,11,14H,9-10H2,1H3.
What are the key properties of 3-[6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]benzaldehyde?
3-[6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]benzaldehyde has a molecular weight of 268.32 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]benzaldehyde is sourced from PubChem (CID 121283989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).