3-acetyl-2-ethoxy-6-ethylbenzonitrile

C13H15NO2 — CID 171031000

IUPAC3-acetyl-2-ethoxy-6-ethylbenzonitrile
SMILESCCOc1c(C(C)=O)ccc(CC)c1C#N
InChIInChI=1S/C13H15NO2/c1-4-10-6-7-11(9(3)15)13(16-5-2)12(10)8-14/h6-7H,4-5H2,1-3H3
InChIKeyBHWYIMBOLVGTPT-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.72
Rot. Bonds4

About 3-acetyl-2-ethoxy-6-ethylbenzonitrile

3-acetyl-2-ethoxy-6-ethylbenzonitrile (PubChem CID 171031000) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-acetyl-2-ethoxy-6-ethylbenzonitrile.

Molecular Properties

Compound Name3-acetyl-2-ethoxy-6-ethylbenzonitrile
PubChem CID171031000
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-acetyl-2-ethoxy-6-ethylbenzonitrile
SMILESCCOc1c(C(C)=O)ccc(CC)c1C#N
InChIInChI=1S/C13H15NO2/c1-4-10-6-7-11(9(3)15)13(16-5-2)12(10)8-14/h6-7H,4-5H2,1-3H3
InChIKeyBHWYIMBOLVGTPT-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-6-ethyl-2-methoxybenzonitrile
CID 131616316
6-acetyl-3-amino-2-ethoxybenzonitrile
CID 170995806
3-cyano-4-ethyl-2-methoxybenzoic acid
CID 131530272
ethyl 3-cyano-4-ethyl-2-formylbenzoate
CID 134614672
4-acetyl-2-ethyl-3-methoxybenzonitrile
CID 131616329
1-(2-ethoxy-3-methylphenyl)ethanone
CID 82074964
2-cyano-4-ethyl-3-hydroxybenzoic acid
CID 131073078
3-acetyl-5-bromo-2-ethoxybenzonitrile
CID 171001173
6-acetyl-3-(difluoromethyl)-2-ethylbenzonitrile
CID 131257448
2-(3-cyano-4-ethyl-2-hydroxyphenyl)acetic acid
CID 131527125
3-acetyl-2-ethoxy-5-formylbenzonitrile
CID 171031026
2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile
CID 171030907

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-ethoxy-6-ethylbenzonitrile?
The IUPAC name of 3-acetyl-2-ethoxy-6-ethylbenzonitrile (CID 171031000) is 3-acetyl-2-ethoxy-6-ethylbenzonitrile.
What is the SMILES notation for 3-acetyl-2-ethoxy-6-ethylbenzonitrile?
The canonical SMILES for 3-acetyl-2-ethoxy-6-ethylbenzonitrile is CCOc1c(C(C)=O)ccc(CC)c1C#N.
What is the InChIKey of 3-acetyl-2-ethoxy-6-ethylbenzonitrile?
The InChIKey is BHWYIMBOLVGTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-10-6-7-11(9(3)15)13(16-5-2)12(10)8-14/h6-7H,4-5H2,1-3H3.
What are the key properties of 3-acetyl-2-ethoxy-6-ethylbenzonitrile?
3-acetyl-2-ethoxy-6-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-2-ethoxy-6-ethylbenzonitrile is sourced from PubChem (CID 171031000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).