3-(2-methylcyclopentyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile

C18H23NO — CID 107179047

IUPAC3-(2-methylcyclopentyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
SMILESCC(C)c1ccc(C(C#N)C(=O)C2CCCC2C)cc1
InChIInChI=1S/C18H23NO/c1-12(2)14-7-9-15(10-8-14)17(11-19)18(20)16-6-4-5-13(16)3/h7-10,12-13,16-17H,4-6H2,1-3H3
InChIKeyXKWRPAIUMDFHCR-UHFFFAOYSA-N
MW269.39 g/mol
LogP4.42
Rot. Bonds4

About 3-(2-methylcyclopentyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile

3-(2-methylcyclopentyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile (PubChem CID 107179047) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 3-(2-methylcyclopentyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(2-methylcyclopentyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
PubChem CID107179047
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name3-(2-methylcyclopentyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
SMILESCC(C)c1ccc(C(C#N)C(=O)C2CCCC2C)cc1
InChIInChI=1S/C18H23NO/c1-12(2)14-7-9-15(10-8-14)17(11-19)18(20)16-6-4-5-13(16)3/h7-10,12-13,16-17H,4-6H2,1-3H3
InChIKeyXKWRPAIUMDFHCR-UHFFFAOYSA-N
XLogP4.42
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylcyclopentyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile?
The IUPAC name of 3-(2-methylcyclopentyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile (CID 107179047) is 3-(2-methylcyclopentyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile.
What is the SMILES notation for 3-(2-methylcyclopentyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile?
The canonical SMILES for 3-(2-methylcyclopentyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile is CC(C)c1ccc(C(C#N)C(=O)C2CCCC2C)cc1.
What is the InChIKey of 3-(2-methylcyclopentyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile?
The InChIKey is XKWRPAIUMDFHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-12(2)14-7-9-15(10-8-14)17(11-19)18(20)16-6-4-5-13(16)3/h7-10,12-13,16-17H,4-6H2,1-3H3.
What are the key properties of 3-(2-methylcyclopentyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile?
3-(2-methylcyclopentyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile has a molecular weight of 269.39 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylcyclopentyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile is sourced from PubChem (CID 107179047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).