3-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenoxy]propanenitrile

C16H19NO3 — CID 171963241

IUPAC3-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenoxy]propanenitrile
SMILESN#CCCOc1ccc(C2(O)CC3CCC(C2)O3)cc1
InChIInChI=1S/C16H19NO3/c17-8-1-9-19-13-4-2-12(3-5-13)16(18)10-14-6-7-15(11-16)20-14/h2-5,14-15,18H,1,6-7,9-11H2
InChIKeyTVGPJOPVKKVTNY-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.51
Rot. Bonds4

About 3-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenoxy]propanenitrile

3-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenoxy]propanenitrile (PubChem CID 171963241) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenoxy]propanenitrile.

Molecular Properties

Compound Name3-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenoxy]propanenitrile
PubChem CID171963241
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenoxy]propanenitrile
SMILESN#CCCOc1ccc(C2(O)CC3CCC(C2)O3)cc1
InChIInChI=1S/C16H19NO3/c17-8-1-9-19-13-4-2-12(3-5-13)16(18)10-14-6-7-15(11-16)20-14/h2-5,14-15,18H,1,6-7,9-11H2
InChIKeyTVGPJOPVKKVTNY-UHFFFAOYSA-N
XLogP2.51
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenoxy]propanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]cyclopropane-1-carbonitrile
CID 171962770
5-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)pyrimidine-2-carbonitrile
CID 171957575
3-[4-(dimethylamino)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol
CID 171960397
2-[2-(4-bromophenoxy)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65394608
3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)benzonitrile
CID 171956682
3-(6-methoxy-3-pyridinyl)-8-oxabicyclo[3.2.1]octan-3-ol
CID 171957748
3-(5-methoxy-2-pyridinyl)-8-oxabicyclo[3.2.1]octan-3-ol
CID 171957675
2-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)acetonitrile
CID 171953045
2-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65395649
3-quinoxalin-6-yl-8-oxabicyclo[3.2.1]octan-3-ol
CID 171956313
3,5-dimethyl-1-(4-propoxyphenyl)cyclohexan-1-ol
CID 64734777
2-[(4-ethoxyphenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 79130391

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenoxy]propanenitrile?
The IUPAC name of 3-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenoxy]propanenitrile (CID 171963241) is 3-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenoxy]propanenitrile.
What is the SMILES notation for 3-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenoxy]propanenitrile?
The canonical SMILES for 3-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenoxy]propanenitrile is N#CCCOc1ccc(C2(O)CC3CCC(C2)O3)cc1.
What is the InChIKey of 3-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenoxy]propanenitrile?
The InChIKey is TVGPJOPVKKVTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c17-8-1-9-19-13-4-2-12(3-5-13)16(18)10-14-6-7-15(11-16)20-14/h2-5,14-15,18H,1,6-7,9-11H2.
What are the key properties of 3-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenoxy]propanenitrile?
3-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenoxy]propanenitrile has a molecular weight of 273.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenoxy]propanenitrile is sourced from PubChem (CID 171963241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).