3-acetyl-2-ethylbenzonitrile

C11H11NO — CID 91208313

IUPAC3-acetyl-2-ethylbenzonitrile
SMILESCCc1c(C#N)cccc1C(C)=O
InChIInChI=1S/C11H11NO/c1-3-10-9(7-12)5-4-6-11(10)8(2)13/h4-6H,3H2,1-2H3
InChIKeyMHMIVYJUPURWPJ-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.32
Rot. Bonds2

About 3-acetyl-2-ethylbenzonitrile

3-acetyl-2-ethylbenzonitrile (PubChem CID 91208313) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-acetyl-2-ethylbenzonitrile.

Molecular Properties

Compound Name3-acetyl-2-ethylbenzonitrile
PubChem CID91208313
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name3-acetyl-2-ethylbenzonitrile
SMILESCCc1c(C#N)cccc1C(C)=O
InChIInChI=1S/C11H11NO/c1-3-10-9(7-12)5-4-6-11(10)8(2)13/h4-6H,3H2,1-2H3
InChIKeyMHMIVYJUPURWPJ-UHFFFAOYSA-N
XLogP2.32
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-acetyl-2-aminobenzonitrile
CID 45086189
4-acetyl-2-ethyl-3-methoxybenzonitrile
CID 131616329
N-(3-acetyl-2-ethylphenyl)formamide
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2-ethyl-3-methoxybenzonitrile
CID 91882343
2-(bromomethyl)-3-cyanobenzoyl chloride
CID 118837902
5-acetyl-2-ethyl-4-iodobenzonitrile
CID 131565810
2-[6-(2-acetylphenyl)hex-3-en-1,5-diynyl]benzonitrile
CID 71419250
ethyl 3-cyano-2-(3-cyanopropyl)benzoate
CID 102168592
2,3,4-triethylbenzonitrile
CID 22750758
3-cyano-2-(ethylamino)benzoic acid
CID 66674956
2-(chloromethyl)-4-cyano-3-ethylbenzoic acid
CID 131604240
5-acetyl-4-ethyl-2-hydroxybenzonitrile
CID 131349259

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-ethylbenzonitrile?
The IUPAC name of 3-acetyl-2-ethylbenzonitrile (CID 91208313) is 3-acetyl-2-ethylbenzonitrile.
What is the SMILES notation for 3-acetyl-2-ethylbenzonitrile?
The canonical SMILES for 3-acetyl-2-ethylbenzonitrile is CCc1c(C#N)cccc1C(C)=O.
What is the InChIKey of 3-acetyl-2-ethylbenzonitrile?
The InChIKey is MHMIVYJUPURWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-3-10-9(7-12)5-4-6-11(10)8(2)13/h4-6H,3H2,1-2H3.
What are the key properties of 3-acetyl-2-ethylbenzonitrile?
3-acetyl-2-ethylbenzonitrile has a molecular weight of 173.21 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-ethylbenzonitrile is sourced from PubChem (CID 91208313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).