2-(2-hydroxyethoxy)-3,5-dimethylbenzonitrile

C11H13NO2 — CID 151560499

IUPAC2-(2-hydroxyethoxy)-3,5-dimethylbenzonitrile
SMILESCc1cc(C)c(OCCO)c(C#N)c1
InChIInChI=1S/C11H13NO2/c1-8-5-9(2)11(14-4-3-13)10(6-8)7-12/h5-6,13H,3-4H2,1-2H3
InChIKeyQCIWERVYRGIXKH-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.55
Rot. Bonds3

About 2-(2-hydroxyethoxy)-3,5-dimethylbenzonitrile

2-(2-hydroxyethoxy)-3,5-dimethylbenzonitrile (PubChem CID 151560499) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)-3,5-dimethylbenzonitrile
PubChem CID151560499
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2-(2-hydroxyethoxy)-3,5-dimethylbenzonitrile
SMILESCc1cc(C)c(OCCO)c(C#N)c1
InChIInChI=1S/C11H13NO2/c1-8-5-9(2)11(14-4-3-13)10(6-8)7-12/h5-6,13H,3-4H2,1-2H3
InChIKeyQCIWERVYRGIXKH-UHFFFAOYSA-N
XLogP1.55
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)-3,5-dimethylbenzonitrile?
The IUPAC name of 2-(2-hydroxyethoxy)-3,5-dimethylbenzonitrile (CID 151560499) is 2-(2-hydroxyethoxy)-3,5-dimethylbenzonitrile.
What is the SMILES notation for 2-(2-hydroxyethoxy)-3,5-dimethylbenzonitrile?
The canonical SMILES for 2-(2-hydroxyethoxy)-3,5-dimethylbenzonitrile is Cc1cc(C)c(OCCO)c(C#N)c1.
What is the InChIKey of 2-(2-hydroxyethoxy)-3,5-dimethylbenzonitrile?
The InChIKey is QCIWERVYRGIXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-8-5-9(2)11(14-4-3-13)10(6-8)7-12/h5-6,13H,3-4H2,1-2H3.
What are the key properties of 2-(2-hydroxyethoxy)-3,5-dimethylbenzonitrile?
2-(2-hydroxyethoxy)-3,5-dimethylbenzonitrile has a molecular weight of 191.23 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)-3,5-dimethylbenzonitrile is sourced from PubChem (CID 151560499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).