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

C17H21NO3 — CID 107179032

IUPAC2-(3,4-dimethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
SMILESCOc1ccc(C(C#N)C(=O)C2CCCC2C)cc1OC
InChIInChI=1S/C17H21NO3/c1-11-5-4-6-13(11)17(19)14(10-18)12-7-8-15(20-2)16(9-12)21-3/h7-9,11,13-14H,4-6H2,1-3H3
InChIKeyZKKYSJQCHKOPPI-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.32
Rot. Bonds5

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

2-(3,4-dimethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile (PubChem CID 107179032) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
PubChem CID107179032
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-(3,4-dimethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
SMILESCOc1ccc(C(C#N)C(=O)C2CCCC2C)cc1OC
InChIInChI=1S/C17H21NO3/c1-11-5-4-6-13(11)17(19)14(10-18)12-7-8-15(20-2)16(9-12)21-3/h7-9,11,13-14H,4-6H2,1-3H3
InChIKeyZKKYSJQCHKOPPI-UHFFFAOYSA-N
XLogP3.32
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 43334430
2-(3-methoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
CID 107179057
3-(2-methylcyclopentyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 107179047
4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 103163888
2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
CID 62214068
2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile
CID 43157026
(5-chloro-2-methoxyphenyl)-(2-methylcyclopentyl)methanone
CID 107176707
2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 57409743
2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 174712618
2-[1-(3,4-dimethoxyphenyl)propylamino]cyclopentane-1-carbonitrile
CID 62962195
2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid
CID 82114135
2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile
CID 82115825

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile (CID 107179032) is 2-(3,4-dimethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile is COc1ccc(C(C#N)C(=O)C2CCCC2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile?
The InChIKey is ZKKYSJQCHKOPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11-5-4-6-13(11)17(19)14(10-18)12-7-8-15(20-2)16(9-12)21-3/h7-9,11,13-14H,4-6H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile?
2-(3,4-dimethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile has a molecular weight of 287.36 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile is sourced from PubChem (CID 107179032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).