4-(3-hydroxyazetidin-3-yl)-2,5-dimethoxybenzonitrile

C12H14N2O3 — CID 166080763

IUPAC4-(3-hydroxyazetidin-3-yl)-2,5-dimethoxybenzonitrile
SMILESCOc1cc(C2(O)CNC2)c(OC)cc1C#N
InChIInChI=1S/C12H14N2O3/c1-16-10-4-9(12(15)6-14-7-12)11(17-2)3-8(10)5-13/h3-4,14-15H,6-7H2,1-2H3
InChIKeyFQUGUMMPKXMNFJ-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.37
Rot. Bonds3

About 4-(3-hydroxyazetidin-3-yl)-2,5-dimethoxybenzonitrile

4-(3-hydroxyazetidin-3-yl)-2,5-dimethoxybenzonitrile (PubChem CID 166080763) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-(3-hydroxyazetidin-3-yl)-2,5-dimethoxybenzonitrile.

Molecular Properties

Compound Name4-(3-hydroxyazetidin-3-yl)-2,5-dimethoxybenzonitrile
PubChem CID166080763
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name4-(3-hydroxyazetidin-3-yl)-2,5-dimethoxybenzonitrile
SMILESCOc1cc(C2(O)CNC2)c(OC)cc1C#N
InChIInChI=1S/C12H14N2O3/c1-16-10-4-9(12(15)6-14-7-12)11(17-2)3-8(10)5-13/h3-4,14-15H,6-7H2,1-2H3
InChIKeyFQUGUMMPKXMNFJ-UHFFFAOYSA-N
XLogP0.37
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyazetidin-3-yl)-2,5-dimethoxybenzonitrile?
The IUPAC name of 4-(3-hydroxyazetidin-3-yl)-2,5-dimethoxybenzonitrile (CID 166080763) is 4-(3-hydroxyazetidin-3-yl)-2,5-dimethoxybenzonitrile.
What is the SMILES notation for 4-(3-hydroxyazetidin-3-yl)-2,5-dimethoxybenzonitrile?
The canonical SMILES for 4-(3-hydroxyazetidin-3-yl)-2,5-dimethoxybenzonitrile is COc1cc(C2(O)CNC2)c(OC)cc1C#N.
What is the InChIKey of 4-(3-hydroxyazetidin-3-yl)-2,5-dimethoxybenzonitrile?
The InChIKey is FQUGUMMPKXMNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-16-10-4-9(12(15)6-14-7-12)11(17-2)3-8(10)5-13/h3-4,14-15H,6-7H2,1-2H3.
What are the key properties of 4-(3-hydroxyazetidin-3-yl)-2,5-dimethoxybenzonitrile?
4-(3-hydroxyazetidin-3-yl)-2,5-dimethoxybenzonitrile has a molecular weight of 234.25 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyazetidin-3-yl)-2,5-dimethoxybenzonitrile is sourced from PubChem (CID 166080763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).