3-(4-hydroxyoxepan-4-yl)oxolane-3-carbonitrile

C11H17NO3 — CID 79127023

IUPAC3-(4-hydroxyoxepan-4-yl)oxolane-3-carbonitrile
SMILESN#CC1(C2(O)CCCOCC2)CCOC1
InChIInChI=1S/C11H17NO3/c12-8-10(3-6-15-9-10)11(13)2-1-5-14-7-4-11/h13H,1-7,9H2
InChIKeyOHEXEMGEKLAYRZ-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.85
Rot. Bonds1

About 3-(4-hydroxyoxepan-4-yl)oxolane-3-carbonitrile

3-(4-hydroxyoxepan-4-yl)oxolane-3-carbonitrile (PubChem CID 79127023) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-(4-hydroxyoxepan-4-yl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-(4-hydroxyoxepan-4-yl)oxolane-3-carbonitrile
PubChem CID79127023
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name3-(4-hydroxyoxepan-4-yl)oxolane-3-carbonitrile
SMILESN#CC1(C2(O)CCCOCC2)CCOC1
InChIInChI=1S/C11H17NO3/c12-8-10(3-6-15-9-10)11(13)2-1-5-14-7-4-11/h13H,1-7,9H2
InChIKeyOHEXEMGEKLAYRZ-UHFFFAOYSA-N
XLogP0.85
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyoxepan-4-yl)oxolane-3-carbonitrile?
The IUPAC name of 3-(4-hydroxyoxepan-4-yl)oxolane-3-carbonitrile (CID 79127023) is 3-(4-hydroxyoxepan-4-yl)oxolane-3-carbonitrile.
What is the SMILES notation for 3-(4-hydroxyoxepan-4-yl)oxolane-3-carbonitrile?
The canonical SMILES for 3-(4-hydroxyoxepan-4-yl)oxolane-3-carbonitrile is N#CC1(C2(O)CCCOCC2)CCOC1.
What is the InChIKey of 3-(4-hydroxyoxepan-4-yl)oxolane-3-carbonitrile?
The InChIKey is OHEXEMGEKLAYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c12-8-10(3-6-15-9-10)11(13)2-1-5-14-7-4-11/h13H,1-7,9H2.
What are the key properties of 3-(4-hydroxyoxepan-4-yl)oxolane-3-carbonitrile?
3-(4-hydroxyoxepan-4-yl)oxolane-3-carbonitrile has a molecular weight of 211.26 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyoxepan-4-yl)oxolane-3-carbonitrile is sourced from PubChem (CID 79127023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).