2-(5-ethyl-2-hydroxyphenyl)butanenitrile

C12H15NO — CID 130134665

IUPAC2-(5-ethyl-2-hydroxyphenyl)butanenitrile
SMILESCCc1ccc(O)c(C(C#N)CC)c1
InChIInChI=1S/C12H15NO/c1-3-9-5-6-12(14)11(7-9)10(4-2)8-13/h5-7,10,14H,3-4H2,1-2H3
InChIKeyJCUFTLNIHXPVPV-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.97
Rot. Bonds3

About 2-(5-ethyl-2-hydroxyphenyl)butanenitrile

2-(5-ethyl-2-hydroxyphenyl)butanenitrile (PubChem CID 130134665) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-(5-ethyl-2-hydroxyphenyl)butanenitrile.

Molecular Properties

Compound Name2-(5-ethyl-2-hydroxyphenyl)butanenitrile
PubChem CID130134665
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-(5-ethyl-2-hydroxyphenyl)butanenitrile
SMILESCCc1ccc(O)c(C(C#N)CC)c1
InChIInChI=1S/C12H15NO/c1-3-9-5-6-12(14)11(7-9)10(4-2)8-13/h5-7,10,14H,3-4H2,1-2H3
InChIKeyJCUFTLNIHXPVPV-UHFFFAOYSA-N
XLogP2.97
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-2-hydroxyphenyl)butanenitrile?
The IUPAC name of 2-(5-ethyl-2-hydroxyphenyl)butanenitrile (CID 130134665) is 2-(5-ethyl-2-hydroxyphenyl)butanenitrile.
What is the SMILES notation for 2-(5-ethyl-2-hydroxyphenyl)butanenitrile?
The canonical SMILES for 2-(5-ethyl-2-hydroxyphenyl)butanenitrile is CCc1ccc(O)c(C(C#N)CC)c1.
What is the InChIKey of 2-(5-ethyl-2-hydroxyphenyl)butanenitrile?
The InChIKey is JCUFTLNIHXPVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-9-5-6-12(14)11(7-9)10(4-2)8-13/h5-7,10,14H,3-4H2,1-2H3.
What are the key properties of 2-(5-ethyl-2-hydroxyphenyl)butanenitrile?
2-(5-ethyl-2-hydroxyphenyl)butanenitrile has a molecular weight of 189.26 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-2-hydroxyphenyl)butanenitrile is sourced from PubChem (CID 130134665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).