4-acetyl-2-ethyl-3-methoxybenzonitrile

C12H13NO2 — CID 131616329

IUPAC4-acetyl-2-ethyl-3-methoxybenzonitrile
SMILESCCc1c(C#N)ccc(C(C)=O)c1OC
InChIInChI=1S/C12H13NO2/c1-4-10-9(7-13)5-6-11(8(2)14)12(10)15-3/h5-6H,4H2,1-3H3
InChIKeyIAJWOLVFGVPPJO-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.33
Rot. Bonds3

About 4-acetyl-2-ethyl-3-methoxybenzonitrile

4-acetyl-2-ethyl-3-methoxybenzonitrile (PubChem CID 131616329) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-acetyl-2-ethyl-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-acetyl-2-ethyl-3-methoxybenzonitrile
PubChem CID131616329
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name4-acetyl-2-ethyl-3-methoxybenzonitrile
SMILESCCc1c(C#N)ccc(C(C)=O)c1OC
InChIInChI=1S/C12H13NO2/c1-4-10-9(7-13)5-6-11(8(2)14)12(10)15-3/h5-6H,4H2,1-3H3
InChIKeyIAJWOLVFGVPPJO-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

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Related Compounds

4-cyano-2-ethyl-3-methoxybenzoic acid
CID 118821974
3-acetyl-6-ethyl-2-methoxybenzonitrile
CID 131616316
methyl 4-cyano-3-ethyl-2-sulfanylbenzoate
CID 134613515
4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile
CID 171031260
3-acetyl-2-ethylbenzonitrile
CID 91208313
methyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate
CID 131299469
1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone
CID 171033840
4-acetyl-2-methoxy-3-(trifluoromethyl)benzonitrile
CID 171031263
1-(2-ethyl-4-hydroxy-3-methoxyphenyl)ethanone
CID 147717249
methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate
CID 131466816
4-cyano-2-ethyl-3-sulfanylbenzoic acid
CID 118799637
1-(4-hydroxy-2-methoxy-3-propylphenyl)ethanone
CID 18388441

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-ethyl-3-methoxybenzonitrile?
The IUPAC name of 4-acetyl-2-ethyl-3-methoxybenzonitrile (CID 131616329) is 4-acetyl-2-ethyl-3-methoxybenzonitrile.
What is the SMILES notation for 4-acetyl-2-ethyl-3-methoxybenzonitrile?
The canonical SMILES for 4-acetyl-2-ethyl-3-methoxybenzonitrile is CCc1c(C#N)ccc(C(C)=O)c1OC.
What is the InChIKey of 4-acetyl-2-ethyl-3-methoxybenzonitrile?
The InChIKey is IAJWOLVFGVPPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-4-10-9(7-13)5-6-11(8(2)14)12(10)15-3/h5-6H,4H2,1-3H3.
What are the key properties of 4-acetyl-2-ethyl-3-methoxybenzonitrile?
4-acetyl-2-ethyl-3-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 4-acetyl-2-ethyl-3-methoxybenzonitrile is sourced from PubChem (CID 131616329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).