3-acetyl-5-ethoxy-4-ethylbenzonitrile

C13H15NO2 — CID 171031016

IUPAC3-acetyl-5-ethoxy-4-ethylbenzonitrile
SMILESCCOc1cc(C#N)cc(C(C)=O)c1CC
InChIInChI=1S/C13H15NO2/c1-4-11-12(9(3)15)6-10(8-14)7-13(11)16-5-2/h6-7H,4-5H2,1-3H3
InChIKeyRFRYSCRWTVVZSE-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.72
Rot. Bonds4

About 3-acetyl-5-ethoxy-4-ethylbenzonitrile

3-acetyl-5-ethoxy-4-ethylbenzonitrile (PubChem CID 171031016) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-acetyl-5-ethoxy-4-ethylbenzonitrile.

Molecular Properties

Compound Name3-acetyl-5-ethoxy-4-ethylbenzonitrile
PubChem CID171031016
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-acetyl-5-ethoxy-4-ethylbenzonitrile
SMILESCCOc1cc(C#N)cc(C(C)=O)c1CC
InChIInChI=1S/C13H15NO2/c1-4-11-12(9(3)15)6-10(8-14)7-13(11)16-5-2/h6-7H,4-5H2,1-3H3
InChIKeyRFRYSCRWTVVZSE-UHFFFAOYSA-N
XLogP2.72
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetyl-5-ethoxy-4-iodobenzonitrile
CID 131262781
3-acetyl-4-ethyl-5-hydroxybenzonitrile
CID 131349260
ethyl 5-cyano-2-ethyl-3-methoxybenzoate
CID 134614308
5-cyano-2-ethoxybenzoic acid
CID 51712745
4-[2-(2-acetylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 17488542
3-acetyl-4-iodo-5-methoxybenzonitrile
CID 171025299
2-acetyl-5-ethoxy-4-iodobenzonitrile
CID 131546917
3-acetyl-5-methoxy-4-nitrobenzonitrile
CID 131302572
methyl 5-cyano-2-ethyl-3-iodobenzoate
CID 131410880
3-acetyl-4,5-dimethylbenzonitrile
CID 117277025
ethyl 2-(aminomethyl)-5-cyano-3-ethylbenzoate
CID 134650245
1-(5-ethoxy-4-ethyl-2-hydroxyphenyl)ethanone
CID 171033647

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-ethoxy-4-ethylbenzonitrile?
The IUPAC name of 3-acetyl-5-ethoxy-4-ethylbenzonitrile (CID 171031016) is 3-acetyl-5-ethoxy-4-ethylbenzonitrile.
What is the SMILES notation for 3-acetyl-5-ethoxy-4-ethylbenzonitrile?
The canonical SMILES for 3-acetyl-5-ethoxy-4-ethylbenzonitrile is CCOc1cc(C#N)cc(C(C)=O)c1CC.
What is the InChIKey of 3-acetyl-5-ethoxy-4-ethylbenzonitrile?
The InChIKey is RFRYSCRWTVVZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-11-12(9(3)15)6-10(8-14)7-13(11)16-5-2/h6-7H,4-5H2,1-3H3.
What are the key properties of 3-acetyl-5-ethoxy-4-ethylbenzonitrile?
3-acetyl-5-ethoxy-4-ethylbenzonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-ethoxy-4-ethylbenzonitrile is sourced from PubChem (CID 171031016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).