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

C12H13BrN2O — CID 114887547

IUPAC2-bromo-6-(3-ethyl-3-hydroxyazetidin-1-yl)benzonitrile
SMILESCCC1(O)CN(c2cccc(Br)c2C#N)C1
InChIInChI=1S/C12H13BrN2O/c1-2-12(16)7-15(8-12)11-5-3-4-10(13)9(11)6-14/h3-5,16H,2,7-8H2,1H3
InChIKeySZVJVPNUKLTVMV-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.28
Rot. Bonds2

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

2-bromo-6-(3-ethyl-3-hydroxyazetidin-1-yl)benzonitrile (PubChem CID 114887547) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-bromo-6-(3-ethyl-3-hydroxyazetidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(3-ethyl-3-hydroxyazetidin-1-yl)benzonitrile
PubChem CID114887547
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name2-bromo-6-(3-ethyl-3-hydroxyazetidin-1-yl)benzonitrile
SMILESCCC1(O)CN(c2cccc(Br)c2C#N)C1
InChIInChI=1S/C12H13BrN2O/c1-2-12(16)7-15(8-12)11-5-3-4-10(13)9(11)6-14/h3-5,16H,2,7-8H2,1H3
InChIKeySZVJVPNUKLTVMV-UHFFFAOYSA-N
XLogP2.28
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3-ethyl-3-hydroxyazetidin-1-yl)benzonitrile?
The IUPAC name of 2-bromo-6-(3-ethyl-3-hydroxyazetidin-1-yl)benzonitrile (CID 114887547) is 2-bromo-6-(3-ethyl-3-hydroxyazetidin-1-yl)benzonitrile.
What is the SMILES notation for 2-bromo-6-(3-ethyl-3-hydroxyazetidin-1-yl)benzonitrile?
The canonical SMILES for 2-bromo-6-(3-ethyl-3-hydroxyazetidin-1-yl)benzonitrile is CCC1(O)CN(c2cccc(Br)c2C#N)C1.
What is the InChIKey of 2-bromo-6-(3-ethyl-3-hydroxyazetidin-1-yl)benzonitrile?
The InChIKey is SZVJVPNUKLTVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-2-12(16)7-15(8-12)11-5-3-4-10(13)9(11)6-14/h3-5,16H,2,7-8H2,1H3.
What are the key properties of 2-bromo-6-(3-ethyl-3-hydroxyazetidin-1-yl)benzonitrile?
2-bromo-6-(3-ethyl-3-hydroxyazetidin-1-yl)benzonitrile has a molecular weight of 281.15 g/mol, XLogP of 2.28, 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-ethyl-3-hydroxyazetidin-1-yl)benzonitrile is sourced from PubChem (CID 114887547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).