3-acetyl-4-methylbenzonitrile;ethane

C12H15NO — CID 166111749

IUPAC3-acetyl-4-methylbenzonitrile;ethane
SMILESCC.CC(=O)c1cc(C#N)ccc1C
InChIInChI=1S/C10H9NO.C2H6/c1-7-3-4-9(6-11)5-10(7)8(2)12;1-2/h3-5H,1-2H3;1-2H3
InChIKeyZQOWXNIRYNTVPW-UHFFFAOYSA-N
MW189.26 g/mol
LogP3.10
Rot. Bonds1

About 3-acetyl-4-methylbenzonitrile;ethane

3-acetyl-4-methylbenzonitrile;ethane (PubChem CID 166111749) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-acetyl-4-methylbenzonitrile;ethane.

Molecular Properties

Compound Name3-acetyl-4-methylbenzonitrile;ethane
PubChem CID166111749
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-acetyl-4-methylbenzonitrile;ethane
SMILESCC.CC(=O)c1cc(C#N)ccc1C
InChIInChI=1S/C10H9NO.C2H6/c1-7-3-4-9(6-11)5-10(7)8(2)12;1-2/h3-5H,1-2H3;1-2H3
InChIKeyZQOWXNIRYNTVPW-UHFFFAOYSA-N
XLogP3.10
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-acetyl-4-methylphenyl)benzonitrile
CID 70243297
2-(5-cyano-2-methylphenyl)-2-oxoacetic acid
CID 83391466
3-(2,2-dimethylpropanoyl)-4-methylbenzonitrile
CID 70878550
3-acetyl-4,5-dimethylbenzonitrile
CID 117277025
4-acetyl-3-methoxybenzonitrile
CID 70047109
3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile
CID 143665853
4-acetyl-3-(aminomethyl)benzonitrile
CID 118351931
2-(3-acetyl-4-methylphenoxy)-3,6-dimethylbenzonitrile
CID 166168641
3-amino-4-methylbenzonitrile;ethane
CID 145234513
3-acetyl-1H-indole-5-carbonitrile
CID 28505
N-(4-cyanophenyl)-2-methyl-5-sulfanylbenzamide
CID 107021185
5-amino-N-(4-cyanophenyl)-2-methylbenzamide
CID 61291527

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-methylbenzonitrile;ethane?
The IUPAC name of 3-acetyl-4-methylbenzonitrile;ethane (CID 166111749) is 3-acetyl-4-methylbenzonitrile;ethane.
What is the SMILES notation for 3-acetyl-4-methylbenzonitrile;ethane?
The canonical SMILES for 3-acetyl-4-methylbenzonitrile;ethane is CC.CC(=O)c1cc(C#N)ccc1C.
What is the InChIKey of 3-acetyl-4-methylbenzonitrile;ethane?
The InChIKey is ZQOWXNIRYNTVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO.C2H6/c1-7-3-4-9(6-11)5-10(7)8(2)12;1-2/h3-5H,1-2H3;1-2H3.
What are the key properties of 3-acetyl-4-methylbenzonitrile;ethane?
3-acetyl-4-methylbenzonitrile;ethane has a molecular weight of 189.26 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-methylbenzonitrile;ethane is sourced from PubChem (CID 166111749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).