2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]butanenitrile

C14H17NO2 — CID 65453706

IUPAC2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]butanenitrile
SMILESCCC(C#N)Oc1cccc2c1CCCC2O
InChIInChI=1S/C14H17NO2/c1-2-10(9-15)17-14-8-4-5-11-12(14)6-3-7-13(11)16/h4-5,8,10,13,16H,2-3,6-7H2,1H3
InChIKeyKMZDZMJAYFNNLG-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.74
Rot. Bonds3

About 2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]butanenitrile

2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]butanenitrile (PubChem CID 65453706) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]butanenitrile.

Molecular Properties

Compound Name2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]butanenitrile
PubChem CID65453706
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]butanenitrile
SMILESCCC(C#N)Oc1cccc2c1CCCC2O
InChIInChI=1S/C14H17NO2/c1-2-10(9-15)17-14-8-4-5-11-12(14)6-3-7-13(11)16/h4-5,8,10,13,16H,2-3,6-7H2,1H3
InChIKeyKMZDZMJAYFNNLG-UHFFFAOYSA-N
XLogP2.74
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]butanenitrile?
The IUPAC name of 2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]butanenitrile (CID 65453706) is 2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]butanenitrile.
What is the SMILES notation for 2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]butanenitrile?
The canonical SMILES for 2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]butanenitrile is CCC(C#N)Oc1cccc2c1CCCC2O.
What is the InChIKey of 2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]butanenitrile?
The InChIKey is KMZDZMJAYFNNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-2-10(9-15)17-14-8-4-5-11-12(14)6-3-7-13(11)16/h4-5,8,10,13,16H,2-3,6-7H2,1H3.
What are the key properties of 2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]butanenitrile?
2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]butanenitrile has a molecular weight of 231.29 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]butanenitrile is sourced from PubChem (CID 65453706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).