4-bromo-2-(3-hydroxy-3-methylazetidin-1-yl)benzonitrile

C11H11BrN2O — CID 114906912

IUPAC4-bromo-2-(3-hydroxy-3-methylazetidin-1-yl)benzonitrile
SMILESCC1(O)CN(c2cc(Br)ccc2C#N)C1
InChIInChI=1S/C11H11BrN2O/c1-11(15)6-14(7-11)10-4-9(12)3-2-8(10)5-13/h2-4,15H,6-7H2,1H3
InChIKeyYERGXNQEMUPMLR-UHFFFAOYSA-N
MW267.13 g/mol
LogP1.89
Rot. Bonds1

About 4-bromo-2-(3-hydroxy-3-methylazetidin-1-yl)benzonitrile

4-bromo-2-(3-hydroxy-3-methylazetidin-1-yl)benzonitrile (PubChem CID 114906912) has the molecular formula C11H11BrN2O and a molecular weight of 267.13 g/mol. Its IUPAC name is 4-bromo-2-(3-hydroxy-3-methylazetidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(3-hydroxy-3-methylazetidin-1-yl)benzonitrile
PubChem CID114906912
Molecular FormulaC11H11BrN2O
Molecular Weight267.13 g/mol
Exact Mass266.01
IUPAC Name4-bromo-2-(3-hydroxy-3-methylazetidin-1-yl)benzonitrile
SMILESCC1(O)CN(c2cc(Br)ccc2C#N)C1
InChIInChI=1S/C11H11BrN2O/c1-11(15)6-14(7-11)10-4-9(12)3-2-8(10)5-13/h2-4,15H,6-7H2,1H3
InChIKeyYERGXNQEMUPMLR-UHFFFAOYSA-N
XLogP1.89
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-hydroxy-3-methylazetidin-1-yl)benzonitrile?
The IUPAC name of 4-bromo-2-(3-hydroxy-3-methylazetidin-1-yl)benzonitrile (CID 114906912) is 4-bromo-2-(3-hydroxy-3-methylazetidin-1-yl)benzonitrile.
What is the SMILES notation for 4-bromo-2-(3-hydroxy-3-methylazetidin-1-yl)benzonitrile?
The canonical SMILES for 4-bromo-2-(3-hydroxy-3-methylazetidin-1-yl)benzonitrile is CC1(O)CN(c2cc(Br)ccc2C#N)C1.
What is the InChIKey of 4-bromo-2-(3-hydroxy-3-methylazetidin-1-yl)benzonitrile?
The InChIKey is YERGXNQEMUPMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O/c1-11(15)6-14(7-11)10-4-9(12)3-2-8(10)5-13/h2-4,15H,6-7H2,1H3.
What are the key properties of 4-bromo-2-(3-hydroxy-3-methylazetidin-1-yl)benzonitrile?
4-bromo-2-(3-hydroxy-3-methylazetidin-1-yl)benzonitrile has a molecular weight of 267.13 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-hydroxy-3-methylazetidin-1-yl)benzonitrile is sourced from PubChem (CID 114906912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).