3-(3-methylazetidin-1-yl)benzaldehyde

C11H13NO — CID 106913682

IUPAC3-(3-methylazetidin-1-yl)benzaldehyde
SMILESCC1CN(c2cccc(C=O)c2)C1
InChIInChI=1S/C11H13NO/c1-9-6-12(7-9)11-4-2-3-10(5-11)8-13/h2-5,8-9H,6-7H2,1H3
InChIKeyVJEIICAFWGONMO-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.96
Rot. Bonds2

About 3-(3-methylazetidin-1-yl)benzaldehyde

3-(3-methylazetidin-1-yl)benzaldehyde (PubChem CID 106913682) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-(3-methylazetidin-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-(3-methylazetidin-1-yl)benzaldehyde
PubChem CID106913682
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name3-(3-methylazetidin-1-yl)benzaldehyde
SMILESCC1CN(c2cccc(C=O)c2)C1
InChIInChI=1S/C11H13NO/c1-9-6-12(7-9)11-4-2-3-10(5-11)8-13/h2-5,8-9H,6-7H2,1H3
InChIKeyVJEIICAFWGONMO-UHFFFAOYSA-N
XLogP1.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-methylazetidin-1-yl)benzaldehyde?
The IUPAC name of 3-(3-methylazetidin-1-yl)benzaldehyde (CID 106913682) is 3-(3-methylazetidin-1-yl)benzaldehyde.
What is the SMILES notation for 3-(3-methylazetidin-1-yl)benzaldehyde?
The canonical SMILES for 3-(3-methylazetidin-1-yl)benzaldehyde is CC1CN(c2cccc(C=O)c2)C1.
What is the InChIKey of 3-(3-methylazetidin-1-yl)benzaldehyde?
The InChIKey is VJEIICAFWGONMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-9-6-12(7-9)11-4-2-3-10(5-11)8-13/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 3-(3-methylazetidin-1-yl)benzaldehyde?
3-(3-methylazetidin-1-yl)benzaldehyde has a molecular weight of 175.23 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylazetidin-1-yl)benzaldehyde is sourced from PubChem (CID 106913682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).