3-acetyl-4-ethyl-5-hydroxybenzonitrile

C11H11NO2 — CID 131349260

IUPAC3-acetyl-4-ethyl-5-hydroxybenzonitrile
SMILESCCc1c(O)cc(C#N)cc1C(C)=O
InChIInChI=1S/C11H11NO2/c1-3-9-10(7(2)13)4-8(6-12)5-11(9)14/h4-5,14H,3H2,1-2H3
InChIKeyZLWRWBQPTLVHLC-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.03
Rot. Bonds2

About 3-acetyl-4-ethyl-5-hydroxybenzonitrile

3-acetyl-4-ethyl-5-hydroxybenzonitrile (PubChem CID 131349260) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-acetyl-4-ethyl-5-hydroxybenzonitrile.

Molecular Properties

Compound Name3-acetyl-4-ethyl-5-hydroxybenzonitrile
PubChem CID131349260
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name3-acetyl-4-ethyl-5-hydroxybenzonitrile
SMILESCCc1c(O)cc(C#N)cc1C(C)=O
InChIInChI=1S/C11H11NO2/c1-3-9-10(7(2)13)4-8(6-12)5-11(9)14/h4-5,14H,3H2,1-2H3
InChIKeyZLWRWBQPTLVHLC-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

Analyze 3-acetyl-4-ethyl-5-hydroxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-acetyl-5-ethoxy-4-ethylbenzonitrile
CID 171031016
3-acetyl-4,5-dimethylbenzonitrile
CID 117277025
5-acetyl-4-ethyl-2-hydroxybenzonitrile
CID 131349259
3-acetyl-4-methylbenzonitrile;ethane
CID 166111749
3,5-diethyl-4-hydroxybenzonitrile
CID 21017
ethyl 5-cyano-3-hydroxy-2-iodobenzoate
CID 131475255
3-acetyl-5-ethoxy-4-iodobenzonitrile
CID 131262781
methyl 5-cyano-2-ethyl-3-iodobenzoate
CID 131410880
3-acetyl-2-ethylbenzonitrile
CID 91208313
3-acetyl-5-chloro-4-iodobenzonitrile
CID 171009542
ethyl 5-cyano-2-ethyl-3-methoxybenzoate
CID 134614308
ethyl 2-(4-cyano-2-hydroxy-6-methoxyphenyl)acetate
CID 134654711

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-ethyl-5-hydroxybenzonitrile?
The IUPAC name of 3-acetyl-4-ethyl-5-hydroxybenzonitrile (CID 131349260) is 3-acetyl-4-ethyl-5-hydroxybenzonitrile.
What is the SMILES notation for 3-acetyl-4-ethyl-5-hydroxybenzonitrile?
The canonical SMILES for 3-acetyl-4-ethyl-5-hydroxybenzonitrile is CCc1c(O)cc(C#N)cc1C(C)=O.
What is the InChIKey of 3-acetyl-4-ethyl-5-hydroxybenzonitrile?
The InChIKey is ZLWRWBQPTLVHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-3-9-10(7(2)13)4-8(6-12)5-11(9)14/h4-5,14H,3H2,1-2H3.
What are the key properties of 3-acetyl-4-ethyl-5-hydroxybenzonitrile?
3-acetyl-4-ethyl-5-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 3-acetyl-4-ethyl-5-hydroxybenzonitrile is sourced from PubChem (CID 131349260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).