3-hydroxy-4-methoxy-2-(4-methylphenyl)butanenitrile

C12H15NO2 — CID 66905883

IUPAC3-hydroxy-4-methoxy-2-(4-methylphenyl)butanenitrile
SMILESCOCC(O)C(C#N)c1ccc(C)cc1
InChIInChI=1S/C12H15NO2/c1-9-3-5-10(6-4-9)11(7-13)12(14)8-15-2/h3-6,11-12,14H,8H2,1-2H3
InChIKeyFECSQKMKCUBHSC-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.61
Rot. Bonds4

About 3-hydroxy-4-methoxy-2-(4-methylphenyl)butanenitrile

3-hydroxy-4-methoxy-2-(4-methylphenyl)butanenitrile (PubChem CID 66905883) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-hydroxy-4-methoxy-2-(4-methylphenyl)butanenitrile.

Molecular Properties

Compound Name3-hydroxy-4-methoxy-2-(4-methylphenyl)butanenitrile
PubChem CID66905883
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-hydroxy-4-methoxy-2-(4-methylphenyl)butanenitrile
SMILESCOCC(O)C(C#N)c1ccc(C)cc1
InChIInChI=1S/C12H15NO2/c1-9-3-5-10(6-4-9)11(7-13)12(14)8-15-2/h3-6,11-12,14H,8H2,1-2H3
InChIKeyFECSQKMKCUBHSC-UHFFFAOYSA-N
XLogP1.61
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methoxy-2-(4-methylphenyl)butanenitrile?
The IUPAC name of 3-hydroxy-4-methoxy-2-(4-methylphenyl)butanenitrile (CID 66905883) is 3-hydroxy-4-methoxy-2-(4-methylphenyl)butanenitrile.
What is the SMILES notation for 3-hydroxy-4-methoxy-2-(4-methylphenyl)butanenitrile?
The canonical SMILES for 3-hydroxy-4-methoxy-2-(4-methylphenyl)butanenitrile is COCC(O)C(C#N)c1ccc(C)cc1.
What is the InChIKey of 3-hydroxy-4-methoxy-2-(4-methylphenyl)butanenitrile?
The InChIKey is FECSQKMKCUBHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9-3-5-10(6-4-9)11(7-13)12(14)8-15-2/h3-6,11-12,14H,8H2,1-2H3.
What are the key properties of 3-hydroxy-4-methoxy-2-(4-methylphenyl)butanenitrile?
3-hydroxy-4-methoxy-2-(4-methylphenyl)butanenitrile has a molecular weight of 205.26 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methoxy-2-(4-methylphenyl)butanenitrile is sourced from PubChem (CID 66905883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).