3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile

C16H19NO3 — CID 43334430

IUPAC3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(C(C#N)C(=O)C2CCCC2)cc1OC
InChIInChI=1S/C16H19NO3/c1-19-14-8-7-12(9-15(14)20-2)13(10-17)16(18)11-5-3-4-6-11/h7-9,11,13H,3-6H2,1-2H3
InChIKeyYTTLGVZBPANWLH-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.07
Rot. Bonds5

About 3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile

3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile (PubChem CID 43334430) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
PubChem CID43334430
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(C(C#N)C(=O)C2CCCC2)cc1OC
InChIInChI=1S/C16H19NO3/c1-19-14-8-7-12(9-15(14)20-2)13(10-17)16(18)11-5-3-4-6-11/h7-9,11,13H,3-6H2,1-2H3
InChIKeyYTTLGVZBPANWLH-UHFFFAOYSA-N
XLogP3.07
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
CID 62214068
2-(3,4-dimethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
CID 107179032
4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 103163888
3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 43334780
2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile
CID 43334684
3-cyclopropyl-2-(2-methoxy-5-methylphenyl)-3-oxopropanenitrile
CID 43156965
2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile
CID 13470640
3-cyclohexyl-3-oxo-2-phenylpropanenitrile
CID 43156648
2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 174712618
2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 55130827
2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile
CID 43334685
3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 65018721

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile (CID 43334430) is 3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile is COc1ccc(C(C#N)C(=O)C2CCCC2)cc1OC.
What is the InChIKey of 3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile?
The InChIKey is YTTLGVZBPANWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-19-14-8-7-12(9-15(14)20-2)13(10-17)16(18)11-5-3-4-6-11/h7-9,11,13H,3-6H2,1-2H3.
What are the key properties of 3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile?
3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile has a molecular weight of 273.33 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43334430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).