3-(1-hydroxy-3-phenylpropyl)oxolane-3-carbonitrile

C14H17NO2 — CID 79132135

IUPAC3-(1-hydroxy-3-phenylpropyl)oxolane-3-carbonitrile
SMILESN#CC1(C(O)CCc2ccccc2)CCOC1
InChIInChI=1S/C14H17NO2/c15-10-14(8-9-17-11-14)13(16)7-6-12-4-2-1-3-5-12/h1-5,13,16H,6-9,11H2
InChIKeyKMEZNZRMTGDFBV-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.91
Rot. Bonds4

About 3-(1-hydroxy-3-phenylpropyl)oxolane-3-carbonitrile

3-(1-hydroxy-3-phenylpropyl)oxolane-3-carbonitrile (PubChem CID 79132135) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-(1-hydroxy-3-phenylpropyl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-(1-hydroxy-3-phenylpropyl)oxolane-3-carbonitrile
PubChem CID79132135
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3-(1-hydroxy-3-phenylpropyl)oxolane-3-carbonitrile
SMILESN#CC1(C(O)CCc2ccccc2)CCOC1
InChIInChI=1S/C14H17NO2/c15-10-14(8-9-17-11-14)13(16)7-6-12-4-2-1-3-5-12/h1-5,13,16H,6-9,11H2
InChIKeyKMEZNZRMTGDFBV-UHFFFAOYSA-N
XLogP1.91
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3-phenylpropyl)oxolane-3-carbonitrile?
The IUPAC name of 3-(1-hydroxy-3-phenylpropyl)oxolane-3-carbonitrile (CID 79132135) is 3-(1-hydroxy-3-phenylpropyl)oxolane-3-carbonitrile.
What is the SMILES notation for 3-(1-hydroxy-3-phenylpropyl)oxolane-3-carbonitrile?
The canonical SMILES for 3-(1-hydroxy-3-phenylpropyl)oxolane-3-carbonitrile is N#CC1(C(O)CCc2ccccc2)CCOC1.
What is the InChIKey of 3-(1-hydroxy-3-phenylpropyl)oxolane-3-carbonitrile?
The InChIKey is KMEZNZRMTGDFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c15-10-14(8-9-17-11-14)13(16)7-6-12-4-2-1-3-5-12/h1-5,13,16H,6-9,11H2.
What are the key properties of 3-(1-hydroxy-3-phenylpropyl)oxolane-3-carbonitrile?
3-(1-hydroxy-3-phenylpropyl)oxolane-3-carbonitrile has a molecular weight of 231.29 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3-phenylpropyl)oxolane-3-carbonitrile is sourced from PubChem (CID 79132135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).