1-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]cyclopropane-1-carbonitrile

C17H19NO2 — CID 171962770

IUPAC1-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(C3(O)CC4CCC(C3)O4)cc2)CC1
InChIInChI=1S/C17H19NO2/c18-11-16(7-8-16)12-1-3-13(4-2-12)17(19)9-14-5-6-15(10-17)20-14/h1-4,14-15,19H,5-10H2
InChIKeyWYDIMOZYIAJWGJ-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.77
Rot. Bonds2

About 1-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]cyclopropane-1-carbonitrile

1-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]cyclopropane-1-carbonitrile (PubChem CID 171962770) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]cyclopropane-1-carbonitrile
PubChem CID171962770
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name1-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(C3(O)CC4CCC(C3)O4)cc2)CC1
InChIInChI=1S/C17H19NO2/c18-11-16(7-8-16)12-1-3-13(4-2-12)17(19)9-14-5-6-15(10-17)20-14/h1-4,14-15,19H,5-10H2
InChIKeyWYDIMOZYIAJWGJ-UHFFFAOYSA-N
XLogP2.77
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]cyclopropane-1-carbonitrile (CID 171962770) is 1-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]cyclopropane-1-carbonitrile is N#CC1(c2ccc(C3(O)CC4CCC(C3)O4)cc2)CC1.
What is the InChIKey of 1-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]cyclopropane-1-carbonitrile?
The InChIKey is WYDIMOZYIAJWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c18-11-16(7-8-16)12-1-3-13(4-2-12)17(19)9-14-5-6-15(10-17)20-14/h1-4,14-15,19H,5-10H2.
What are the key properties of 1-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]cyclopropane-1-carbonitrile?
1-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]cyclopropane-1-carbonitrile has a molecular weight of 269.34 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 171962770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).