ethane;4-(2-oxopropoxymethyl)benzonitrile

C15H23NO2 — CID 142506335

IUPACethane;4-(2-oxopropoxymethyl)benzonitrile
SMILESCC.CC.CC(=O)COCc1ccc(C#N)cc1
InChIInChI=1S/C11H11NO2.2C2H6/c1-9(13)7-14-8-11-4-2-10(6-12)3-5-11;2*1-2/h2-5H,7-8H2,1H3;2*1-2H3
InChIKeyUAFZUYYIIXDWOS-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.72
Rot. Bonds4

About ethane;4-(2-oxopropoxymethyl)benzonitrile

ethane;4-(2-oxopropoxymethyl)benzonitrile (PubChem CID 142506335) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is ethane;4-(2-oxopropoxymethyl)benzonitrile.

Molecular Properties

Compound Nameethane;4-(2-oxopropoxymethyl)benzonitrile
PubChem CID142506335
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nameethane;4-(2-oxopropoxymethyl)benzonitrile
SMILESCC.CC.CC(=O)COCc1ccc(C#N)cc1
InChIInChI=1S/C11H11NO2.2C2H6/c1-9(13)7-14-8-11-4-2-10(6-12)3-5-11;2*1-2/h2-5H,7-8H2,1H3;2*1-2H3
InChIKeyUAFZUYYIIXDWOS-UHFFFAOYSA-N
XLogP3.72
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(2-oxopropoxymethyl)benzonitrile?
The IUPAC name of ethane;4-(2-oxopropoxymethyl)benzonitrile (CID 142506335) is ethane;4-(2-oxopropoxymethyl)benzonitrile.
What is the SMILES notation for ethane;4-(2-oxopropoxymethyl)benzonitrile?
The canonical SMILES for ethane;4-(2-oxopropoxymethyl)benzonitrile is CC.CC.CC(=O)COCc1ccc(C#N)cc1.
What is the InChIKey of ethane;4-(2-oxopropoxymethyl)benzonitrile?
The InChIKey is UAFZUYYIIXDWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2.2C2H6/c1-9(13)7-14-8-11-4-2-10(6-12)3-5-11;2*1-2/h2-5H,7-8H2,1H3;2*1-2H3.
What are the key properties of ethane;4-(2-oxopropoxymethyl)benzonitrile?
ethane;4-(2-oxopropoxymethyl)benzonitrile has a molecular weight of 249.35 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(2-oxopropoxymethyl)benzonitrile is sourced from PubChem (CID 142506335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).