5-acetyl-4-ethyl-2-hydroxybenzonitrile

C11H11NO2 — CID 131349259

IUPAC5-acetyl-4-ethyl-2-hydroxybenzonitrile
SMILESCCc1cc(O)c(C#N)cc1C(C)=O
InChIInChI=1S/C11H11NO2/c1-3-8-5-11(14)9(6-12)4-10(8)7(2)13/h4-5,14H,3H2,1-2H3
InChIKeyWFIHNGUTAMHDMG-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.03
Rot. Bonds2

About 5-acetyl-4-ethyl-2-hydroxybenzonitrile

5-acetyl-4-ethyl-2-hydroxybenzonitrile (PubChem CID 131349259) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 5-acetyl-4-ethyl-2-hydroxybenzonitrile.

Molecular Properties

Compound Name5-acetyl-4-ethyl-2-hydroxybenzonitrile
PubChem CID131349259
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name5-acetyl-4-ethyl-2-hydroxybenzonitrile
SMILESCCc1cc(O)c(C#N)cc1C(C)=O
InChIInChI=1S/C11H11NO2/c1-3-8-5-11(14)9(6-12)4-10(8)7(2)13/h4-5,14H,3H2,1-2H3
InChIKeyWFIHNGUTAMHDMG-UHFFFAOYSA-N
XLogP2.03
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-5-ethyl-2-formylbenzonitrile
CID 171031097
5-acetyl-2-ethyl-4-iodobenzonitrile
CID 131565810
4-acetyl-5-ethyl-2-nitrobenzonitrile
CID 131596674
5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile
CID 171030848
2-acetyl-4-ethyl-5-fluorobenzonitrile
CID 131325163
2-acetyl-5-ethyl-4-fluorobenzonitrile
CID 131325165
ethyl 2-(chloromethyl)-5-cyano-4-hydroxybenzoate
CID 131458690
2-acetyl-4-bromo-5-hydroxybenzonitrile
CID 171003376
5-acetyl-2-amino-4-hydroxybenzonitrile
CID 2786704
3-acetyl-4-ethyl-5-hydroxybenzonitrile
CID 131349260
5-acetyl-4-hydroxy-2-nitrobenzonitrile
CID 171024033
ethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate
CID 134643521

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-ethyl-2-hydroxybenzonitrile?
The IUPAC name of 5-acetyl-4-ethyl-2-hydroxybenzonitrile (CID 131349259) is 5-acetyl-4-ethyl-2-hydroxybenzonitrile.
What is the SMILES notation for 5-acetyl-4-ethyl-2-hydroxybenzonitrile?
The canonical SMILES for 5-acetyl-4-ethyl-2-hydroxybenzonitrile is CCc1cc(O)c(C#N)cc1C(C)=O.
What is the InChIKey of 5-acetyl-4-ethyl-2-hydroxybenzonitrile?
The InChIKey is WFIHNGUTAMHDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-3-8-5-11(14)9(6-12)4-10(8)7(2)13/h4-5,14H,3H2,1-2H3.
What are the key properties of 5-acetyl-4-ethyl-2-hydroxybenzonitrile?
5-acetyl-4-ethyl-2-hydroxybenzonitrile has a molecular weight of 189.21 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-ethyl-2-hydroxybenzonitrile is sourced from PubChem (CID 131349259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).