3-acetyl-4,5-dimethylbenzonitrile

C11H11NO — CID 117277025

IUPAC3-acetyl-4,5-dimethylbenzonitrile
SMILESCC(=O)c1cc(C#N)cc(C)c1C
InChIInChI=1S/C11H11NO/c1-7-4-10(6-12)5-11(8(7)2)9(3)13/h4-5H,1-3H3
InChIKeyWSDWNZLRWLJSAQ-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.38
Rot. Bonds1

About 3-acetyl-4,5-dimethylbenzonitrile

3-acetyl-4,5-dimethylbenzonitrile (PubChem CID 117277025) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-acetyl-4,5-dimethylbenzonitrile.

Molecular Properties

Compound Name3-acetyl-4,5-dimethylbenzonitrile
PubChem CID117277025
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name3-acetyl-4,5-dimethylbenzonitrile
SMILESCC(=O)c1cc(C#N)cc(C)c1C
InChIInChI=1S/C11H11NO/c1-7-4-10(6-12)5-11(8(7)2)9(3)13/h4-5H,1-3H3
InChIKeyWSDWNZLRWLJSAQ-UHFFFAOYSA-N
XLogP2.38
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4,5-dimethylbenzonitrile?
The IUPAC name of 3-acetyl-4,5-dimethylbenzonitrile (CID 117277025) is 3-acetyl-4,5-dimethylbenzonitrile.
What is the SMILES notation for 3-acetyl-4,5-dimethylbenzonitrile?
The canonical SMILES for 3-acetyl-4,5-dimethylbenzonitrile is CC(=O)c1cc(C#N)cc(C)c1C.
What is the InChIKey of 3-acetyl-4,5-dimethylbenzonitrile?
The InChIKey is WSDWNZLRWLJSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-7-4-10(6-12)5-11(8(7)2)9(3)13/h4-5H,1-3H3.
What are the key properties of 3-acetyl-4,5-dimethylbenzonitrile?
3-acetyl-4,5-dimethylbenzonitrile has a molecular weight of 173.21 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4,5-dimethylbenzonitrile is sourced from PubChem (CID 117277025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).