3-hydroxy-5-(oxan-4-ylmethoxy)benzonitrile

C13H15NO3 — CID 59527411

IUPAC3-hydroxy-5-(oxan-4-ylmethoxy)benzonitrile
SMILESN#Cc1cc(O)cc(OCC2CCOCC2)c1
InChIInChI=1S/C13H15NO3/c14-8-11-5-12(15)7-13(6-11)17-9-10-1-3-16-4-2-10/h5-7,10,15H,1-4,9H2
InChIKeyDEDXCMZHTRKRCR-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.07
Rot. Bonds3

About 3-hydroxy-5-(oxan-4-ylmethoxy)benzonitrile

3-hydroxy-5-(oxan-4-ylmethoxy)benzonitrile (PubChem CID 59527411) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-hydroxy-5-(oxan-4-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name3-hydroxy-5-(oxan-4-ylmethoxy)benzonitrile
PubChem CID59527411
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-hydroxy-5-(oxan-4-ylmethoxy)benzonitrile
SMILESN#Cc1cc(O)cc(OCC2CCOCC2)c1
InChIInChI=1S/C13H15NO3/c14-8-11-5-12(15)7-13(6-11)17-9-10-1-3-16-4-2-10/h5-7,10,15H,1-4,9H2
InChIKeyDEDXCMZHTRKRCR-UHFFFAOYSA-N
XLogP2.07
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(oxan-4-ylmethoxy)benzonitrile?
The IUPAC name of 3-hydroxy-5-(oxan-4-ylmethoxy)benzonitrile (CID 59527411) is 3-hydroxy-5-(oxan-4-ylmethoxy)benzonitrile.
What is the SMILES notation for 3-hydroxy-5-(oxan-4-ylmethoxy)benzonitrile?
The canonical SMILES for 3-hydroxy-5-(oxan-4-ylmethoxy)benzonitrile is N#Cc1cc(O)cc(OCC2CCOCC2)c1.
What is the InChIKey of 3-hydroxy-5-(oxan-4-ylmethoxy)benzonitrile?
The InChIKey is DEDXCMZHTRKRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c14-8-11-5-12(15)7-13(6-11)17-9-10-1-3-16-4-2-10/h5-7,10,15H,1-4,9H2.
What are the key properties of 3-hydroxy-5-(oxan-4-ylmethoxy)benzonitrile?
3-hydroxy-5-(oxan-4-ylmethoxy)benzonitrile has a molecular weight of 233.27 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(oxan-4-ylmethoxy)benzonitrile is sourced from PubChem (CID 59527411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).