3-(4-methoxyphenyl)oxane-3-carbonitrile

C13H15NO2 — CID 142504213

IUPAC3-(4-methoxyphenyl)oxane-3-carbonitrile
SMILESCOc1ccc(C2(C#N)CCCOC2)cc1
InChIInChI=1S/C13H15NO2/c1-15-12-5-3-11(4-6-12)13(9-14)7-2-8-16-10-13/h3-6H,2,7-8,10H2,1H3
InChIKeyQDXRGOCWTRTNGQ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.27
Rot. Bonds2

About 3-(4-methoxyphenyl)oxane-3-carbonitrile

3-(4-methoxyphenyl)oxane-3-carbonitrile (PubChem CID 142504213) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)oxane-3-carbonitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)oxane-3-carbonitrile
PubChem CID142504213
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-(4-methoxyphenyl)oxane-3-carbonitrile
SMILESCOc1ccc(C2(C#N)CCCOC2)cc1
InChIInChI=1S/C13H15NO2/c1-15-12-5-3-11(4-6-12)13(9-14)7-2-8-16-10-13/h3-6H,2,7-8,10H2,1H3
InChIKeyQDXRGOCWTRTNGQ-UHFFFAOYSA-N
XLogP2.27
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)oxane-3-carbonitrile?
The IUPAC name of 3-(4-methoxyphenyl)oxane-3-carbonitrile (CID 142504213) is 3-(4-methoxyphenyl)oxane-3-carbonitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)oxane-3-carbonitrile?
The canonical SMILES for 3-(4-methoxyphenyl)oxane-3-carbonitrile is COc1ccc(C2(C#N)CCCOC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)oxane-3-carbonitrile?
The InChIKey is QDXRGOCWTRTNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-15-12-5-3-11(4-6-12)13(9-14)7-2-8-16-10-13/h3-6H,2,7-8,10H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)oxane-3-carbonitrile?
3-(4-methoxyphenyl)oxane-3-carbonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)oxane-3-carbonitrile is sourced from PubChem (CID 142504213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).