2-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)benzaldehyde

C11H12BrNO2 — CID 130934552

IUPAC2-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)benzaldehyde
SMILESCC1(O)CN(c2cccc(Br)c2C=O)C1
InChIInChI=1S/C11H12BrNO2/c1-11(15)6-13(7-11)10-4-2-3-9(12)8(10)5-14/h2-5,15H,6-7H2,1H3
InChIKeyJLILKCKEUDOITQ-UHFFFAOYSA-N
MW270.13 g/mol
LogP1.83
Rot. Bonds2

About 2-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)benzaldehyde

2-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)benzaldehyde (PubChem CID 130934552) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 2-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)benzaldehyde.

Molecular Properties

Compound Name2-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)benzaldehyde
PubChem CID130934552
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name2-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)benzaldehyde
SMILESCC1(O)CN(c2cccc(Br)c2C=O)C1
InChIInChI=1S/C11H12BrNO2/c1-11(15)6-13(7-11)10-4-2-3-9(12)8(10)5-14/h2-5,15H,6-7H2,1H3
InChIKeyJLILKCKEUDOITQ-UHFFFAOYSA-N
XLogP1.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)benzaldehyde?
The IUPAC name of 2-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)benzaldehyde (CID 130934552) is 2-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)benzaldehyde.
What is the SMILES notation for 2-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)benzaldehyde?
The canonical SMILES for 2-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)benzaldehyde is CC1(O)CN(c2cccc(Br)c2C=O)C1.
What is the InChIKey of 2-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)benzaldehyde?
The InChIKey is JLILKCKEUDOITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-11(15)6-13(7-11)10-4-2-3-9(12)8(10)5-14/h2-5,15H,6-7H2,1H3.
What are the key properties of 2-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)benzaldehyde?
2-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)benzaldehyde has a molecular weight of 270.13 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)benzaldehyde is sourced from PubChem (CID 130934552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).