5-(3-methylideneazetidin-1-yl)furan-2-carbaldehyde

C9H9NO2 — CID 165453188

IUPAC5-(3-methylideneazetidin-1-yl)furan-2-carbaldehyde
SMILESC=C1CN(c2ccc(C=O)o2)C1
InChIInChI=1S/C9H9NO2/c1-7-4-10(5-7)9-3-2-8(6-11)12-9/h2-3,6H,1,4-5H2
InChIKeyIPIHLWNKNMXCJM-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.47
Rot. Bonds2

About 5-(3-methylideneazetidin-1-yl)furan-2-carbaldehyde

5-(3-methylideneazetidin-1-yl)furan-2-carbaldehyde (PubChem CID 165453188) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 5-(3-methylideneazetidin-1-yl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(3-methylideneazetidin-1-yl)furan-2-carbaldehyde
PubChem CID165453188
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name5-(3-methylideneazetidin-1-yl)furan-2-carbaldehyde
SMILESC=C1CN(c2ccc(C=O)o2)C1
InChIInChI=1S/C9H9NO2/c1-7-4-10(5-7)9-3-2-8(6-11)12-9/h2-3,6H,1,4-5H2
InChIKeyIPIHLWNKNMXCJM-UHFFFAOYSA-N
XLogP1.47
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylideneazetidin-1-yl)furan-2-carbaldehyde?
The IUPAC name of 5-(3-methylideneazetidin-1-yl)furan-2-carbaldehyde (CID 165453188) is 5-(3-methylideneazetidin-1-yl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(3-methylideneazetidin-1-yl)furan-2-carbaldehyde?
The canonical SMILES for 5-(3-methylideneazetidin-1-yl)furan-2-carbaldehyde is C=C1CN(c2ccc(C=O)o2)C1.
What is the InChIKey of 5-(3-methylideneazetidin-1-yl)furan-2-carbaldehyde?
The InChIKey is IPIHLWNKNMXCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-7-4-10(5-7)9-3-2-8(6-11)12-9/h2-3,6H,1,4-5H2.
What are the key properties of 5-(3-methylideneazetidin-1-yl)furan-2-carbaldehyde?
5-(3-methylideneazetidin-1-yl)furan-2-carbaldehyde has a molecular weight of 163.18 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylideneazetidin-1-yl)furan-2-carbaldehyde is sourced from PubChem (CID 165453188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).