4-hydroxy-3,5-dimethylbenzonitrile

C9H9NO — CID 20176

IUPAC4-hydroxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1O
InChIInChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3
InChIKeyWFYGXOWFEIOHCZ-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.88
Rot. Bonds

About 4-hydroxy-3,5-dimethylbenzonitrile

4-hydroxy-3,5-dimethylbenzonitrile (PubChem CID 20176) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-hydroxy-3,5-dimethylbenzonitrile
PubChem CID20176
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name4-hydroxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1O
InChIInChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3
InChIKeyWFYGXOWFEIOHCZ-UHFFFAOYSA-N
XLogP1.88
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-hydroxy-3,5-dimethylbenzonitrile (CID 20176) is 4-hydroxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-hydroxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-hydroxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1O.
What is the InChIKey of 4-hydroxy-3,5-dimethylbenzonitrile?
The InChIKey is WFYGXOWFEIOHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3.
What are the key properties of 4-hydroxy-3,5-dimethylbenzonitrile?
4-hydroxy-3,5-dimethylbenzonitrile has a molecular weight of 147.18 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 20176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).