2-(4-ethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile

C17H21NO2 — CID 107179045

IUPAC2-(4-ethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
SMILESCCOc1ccc(C(C#N)C(=O)C2CCCC2C)cc1
InChIInChI=1S/C17H21NO2/c1-3-20-14-9-7-13(8-10-14)16(11-18)17(19)15-6-4-5-12(15)2/h7-10,12,15-16H,3-6H2,1-2H3
InChIKeyVXRRENNHWQOGHW-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.70
Rot. Bonds5

About 2-(4-ethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile

2-(4-ethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile (PubChem CID 107179045) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
PubChem CID107179045
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-(4-ethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
SMILESCCOc1ccc(C(C#N)C(=O)C2CCCC2C)cc1
InChIInChI=1S/C17H21NO2/c1-3-20-14-9-7-13(8-10-14)16(11-18)17(19)15-6-4-5-12(15)2/h7-10,12,15-16H,3-6H2,1-2H3
InChIKeyVXRRENNHWQOGHW-UHFFFAOYSA-N
XLogP3.70
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-ethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile (CID 107179045) is 2-(4-ethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-ethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-ethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile is CCOc1ccc(C(C#N)C(=O)C2CCCC2C)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile?
The InChIKey is VXRRENNHWQOGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-3-20-14-9-7-13(8-10-14)16(11-18)17(19)15-6-4-5-12(15)2/h7-10,12,15-16H,3-6H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile?
2-(4-ethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile has a molecular weight of 271.36 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile is sourced from PubChem (CID 107179045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).