4-(4-acetyl-1-bicyclo[2.2.2]octanyl)benzonitrile

C17H19NO — CID 138749196

IUPAC4-(4-acetyl-1-bicyclo[2.2.2]octanyl)benzonitrile
SMILESCC(=O)C12CCC(c3ccc(C#N)cc3)(CC1)CC2
InChIInChI=1S/C17H19NO/c1-13(19)16-6-9-17(10-7-16,11-8-16)15-4-2-14(12-18)3-5-15/h2-5H,6-11H2,1H3
InChIKeyKYSKRYCRWLOXLI-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.74
Rot. Bonds2

About 4-(4-acetyl-1-bicyclo[2.2.2]octanyl)benzonitrile

4-(4-acetyl-1-bicyclo[2.2.2]octanyl)benzonitrile (PubChem CID 138749196) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is 4-(4-acetyl-1-bicyclo[2.2.2]octanyl)benzonitrile.

Molecular Properties

Compound Name4-(4-acetyl-1-bicyclo[2.2.2]octanyl)benzonitrile
PubChem CID138749196
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC Name4-(4-acetyl-1-bicyclo[2.2.2]octanyl)benzonitrile
SMILESCC(=O)C12CCC(c3ccc(C#N)cc3)(CC1)CC2
InChIInChI=1S/C17H19NO/c1-13(19)16-6-9-17(10-7-16,11-8-16)15-4-2-14(12-18)3-5-15/h2-5H,6-11H2,1H3
InChIKeyKYSKRYCRWLOXLI-UHFFFAOYSA-N
XLogP3.74
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-1-bicyclo[2.2.2]octanyl)benzonitrile?
The IUPAC name of 4-(4-acetyl-1-bicyclo[2.2.2]octanyl)benzonitrile (CID 138749196) is 4-(4-acetyl-1-bicyclo[2.2.2]octanyl)benzonitrile.
What is the SMILES notation for 4-(4-acetyl-1-bicyclo[2.2.2]octanyl)benzonitrile?
The canonical SMILES for 4-(4-acetyl-1-bicyclo[2.2.2]octanyl)benzonitrile is CC(=O)C12CCC(c3ccc(C#N)cc3)(CC1)CC2.
What is the InChIKey of 4-(4-acetyl-1-bicyclo[2.2.2]octanyl)benzonitrile?
The InChIKey is KYSKRYCRWLOXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-13(19)16-6-9-17(10-7-16,11-8-16)15-4-2-14(12-18)3-5-15/h2-5H,6-11H2,1H3.
What are the key properties of 4-(4-acetyl-1-bicyclo[2.2.2]octanyl)benzonitrile?
4-(4-acetyl-1-bicyclo[2.2.2]octanyl)benzonitrile has a molecular weight of 253.34 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-1-bicyclo[2.2.2]octanyl)benzonitrile is sourced from PubChem (CID 138749196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).