2-bromo-6-(3-hydroxyazetidin-1-yl)benzonitrile

C10H9BrN2O — CID 112694708

IUPAC2-bromo-6-(3-hydroxyazetidin-1-yl)benzonitrile
SMILESN#Cc1c(Br)cccc1N1CC(O)C1
InChIInChI=1S/C10H9BrN2O/c11-9-2-1-3-10(8(9)4-12)13-5-7(14)6-13/h1-3,7,14H,5-6H2
InChIKeyHJWIHVQCVWTRPX-UHFFFAOYSA-N
MW253.10 g/mol
LogP1.50
Rot. Bonds1

About 2-bromo-6-(3-hydroxyazetidin-1-yl)benzonitrile

2-bromo-6-(3-hydroxyazetidin-1-yl)benzonitrile (PubChem CID 112694708) has the molecular formula C10H9BrN2O and a molecular weight of 253.10 g/mol. Its IUPAC name is 2-bromo-6-(3-hydroxyazetidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(3-hydroxyazetidin-1-yl)benzonitrile
PubChem CID112694708
Molecular FormulaC10H9BrN2O
Molecular Weight253.10 g/mol
Exact Mass251.99
IUPAC Name2-bromo-6-(3-hydroxyazetidin-1-yl)benzonitrile
SMILESN#Cc1c(Br)cccc1N1CC(O)C1
InChIInChI=1S/C10H9BrN2O/c11-9-2-1-3-10(8(9)4-12)13-5-7(14)6-13/h1-3,7,14H,5-6H2
InChIKeyHJWIHVQCVWTRPX-UHFFFAOYSA-N
XLogP1.50
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-6-(3-hydroxyazetidin-1-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3-hydroxyazetidin-1-yl)benzonitrile?
The IUPAC name of 2-bromo-6-(3-hydroxyazetidin-1-yl)benzonitrile (CID 112694708) is 2-bromo-6-(3-hydroxyazetidin-1-yl)benzonitrile.
What is the SMILES notation for 2-bromo-6-(3-hydroxyazetidin-1-yl)benzonitrile?
The canonical SMILES for 2-bromo-6-(3-hydroxyazetidin-1-yl)benzonitrile is N#Cc1c(Br)cccc1N1CC(O)C1.
What is the InChIKey of 2-bromo-6-(3-hydroxyazetidin-1-yl)benzonitrile?
The InChIKey is HJWIHVQCVWTRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O/c11-9-2-1-3-10(8(9)4-12)13-5-7(14)6-13/h1-3,7,14H,5-6H2.
What are the key properties of 2-bromo-6-(3-hydroxyazetidin-1-yl)benzonitrile?
2-bromo-6-(3-hydroxyazetidin-1-yl)benzonitrile has a molecular weight of 253.10 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3-hydroxyazetidin-1-yl)benzonitrile is sourced from PubChem (CID 112694708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).