4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile

C15H15NO2 — CID 166449331

IUPAC4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile
SMILESN#Cc1ccc(C#CCOC2CCCCO2)cc1
InChIInChI=1S/C15H15NO2/c16-12-14-8-6-13(7-9-14)4-3-11-18-15-5-1-2-10-17-15/h6-9,15H,1-2,5,10-11H2
InChIKeyZRGVEUXTAQBPOD-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.45
Rot. Bonds2

About 4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile

4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile (PubChem CID 166449331) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile
PubChem CID166449331
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile
SMILESN#Cc1ccc(C#CCOC2CCCCO2)cc1
InChIInChI=1S/C15H15NO2/c16-12-14-8-6-13(7-9-14)4-3-11-18-15-5-1-2-10-17-15/h6-9,15H,1-2,5,10-11H2
InChIKeyZRGVEUXTAQBPOD-UHFFFAOYSA-N
XLogP2.45
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-phenylprop-2-ynoxy)oxane
CID 11665682
2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane
CID 59407505
2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane
CID 146002992
4-[(E)-3-(oxan-2-yloxy)prop-1-enyl]benzonitrile
CID 11356947
2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane
CID 59407658
2-(4-phenoxybut-2-ynoxy)oxane
CID 19849494
2-(3-naphthalen-1-ylprop-2-ynoxy)oxane
CID 146003722
[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]methanol
CID 15647828
2-[10-(4-methylphenoxy)deca-2,5,8-triynoxy]oxane
CID 19849488
2-ethyl-6-[3-(oxan-2-yloxy)prop-1-ynyl]pyridine
CID 155226523
2-[3-(5-chloro-2-methoxyphenyl)prop-2-ynoxy]oxane
CID 146002899
3-bromo-6-[3-(oxan-2-yloxy)prop-1-ynyl]-2-(trifluoromethyl)pyridine
CID 169096238

Frequently Asked Questions

What is the IUPAC name of 4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile?
The IUPAC name of 4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile (CID 166449331) is 4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile.
What is the SMILES notation for 4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile?
The canonical SMILES for 4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile is N#Cc1ccc(C#CCOC2CCCCO2)cc1.
What is the InChIKey of 4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile?
The InChIKey is ZRGVEUXTAQBPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c16-12-14-8-6-13(7-9-14)4-3-11-18-15-5-1-2-10-17-15/h6-9,15H,1-2,5,10-11H2.
What are the key properties of 4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile?
4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile has a molecular weight of 241.29 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile is sourced from PubChem (CID 166449331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).