3-acetyl-6-ethyl-2-methoxybenzonitrile

C12H13NO2 — CID 131616316

IUPAC3-acetyl-6-ethyl-2-methoxybenzonitrile
SMILESCCc1ccc(C(C)=O)c(OC)c1C#N
InChIInChI=1S/C12H13NO2/c1-4-9-5-6-10(8(2)14)12(15-3)11(9)7-13/h5-6H,4H2,1-3H3
InChIKeySXWRRUFYJBTHLS-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.33
Rot. Bonds3

About 3-acetyl-6-ethyl-2-methoxybenzonitrile

3-acetyl-6-ethyl-2-methoxybenzonitrile (PubChem CID 131616316) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-acetyl-6-ethyl-2-methoxybenzonitrile.

Molecular Properties

Compound Name3-acetyl-6-ethyl-2-methoxybenzonitrile
PubChem CID131616316
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-acetyl-6-ethyl-2-methoxybenzonitrile
SMILESCCc1ccc(C(C)=O)c(OC)c1C#N
InChIInChI=1S/C12H13NO2/c1-4-9-5-6-10(8(2)14)12(15-3)11(9)7-13/h5-6H,4H2,1-3H3
InChIKeySXWRRUFYJBTHLS-UHFFFAOYSA-N
XLogP2.33
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-acetyl-6-ethyl-2-methoxybenzonitrile 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-cyano-4-ethyl-2-methoxybenzoic acid
CID 131530272
3-acetyl-2-ethoxy-6-ethylbenzonitrile
CID 171031000
4-acetyl-2-ethyl-3-methoxybenzonitrile
CID 131616329
3-ethyl-2-methoxy-6-propan-2-ylbenzonitrile
CID 117291786
ethyl 4-(chloromethyl)-2-cyano-3-methoxybenzoate
CID 134651296
ethyl 3-cyano-4-ethyl-2-formylbenzoate
CID 134614672
2-cyano-4-ethyl-3-hydroxybenzoic acid
CID 131073078
methyl 2-[4-(aminomethyl)-3-cyano-2-methoxyphenyl]acetate
CID 134640541
6-acetyl-3-amino-2-ethoxybenzonitrile
CID 170995806
methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate
CID 134613772
4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile
CID 171031260
methyl 2-cyano-4-ethyl-3-(hydroxymethyl)benzoate
CID 134614001

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-ethyl-2-methoxybenzonitrile?
The IUPAC name of 3-acetyl-6-ethyl-2-methoxybenzonitrile (CID 131616316) is 3-acetyl-6-ethyl-2-methoxybenzonitrile.
What is the SMILES notation for 3-acetyl-6-ethyl-2-methoxybenzonitrile?
The canonical SMILES for 3-acetyl-6-ethyl-2-methoxybenzonitrile is CCc1ccc(C(C)=O)c(OC)c1C#N.
What is the InChIKey of 3-acetyl-6-ethyl-2-methoxybenzonitrile?
The InChIKey is SXWRRUFYJBTHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-4-9-5-6-10(8(2)14)12(15-3)11(9)7-13/h5-6H,4H2,1-3H3.
What are the key properties of 3-acetyl-6-ethyl-2-methoxybenzonitrile?
3-acetyl-6-ethyl-2-methoxybenzonitrile has a molecular weight of 203.24 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-ethyl-2-methoxybenzonitrile is sourced from PubChem (CID 131616316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).