4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile

C16H19NO3 — CID 103163888

IUPAC4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile
SMILESCOc1ccc(C(C#N)C(=O)CC2CCC2)cc1OC
InChIInChI=1S/C16H19NO3/c1-19-15-7-6-12(9-16(15)20-2)13(10-17)14(18)8-11-4-3-5-11/h6-7,9,11,13H,3-5,8H2,1-2H3
InChIKeyZMTUFFUKAVLRLJ-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.07
Rot. Bonds6

About 4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile

4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile (PubChem CID 103163888) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile
PubChem CID103163888
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile
SMILESCOc1ccc(C(C#N)C(=O)CC2CCC2)cc1OC
InChIInChI=1S/C16H19NO3/c1-19-15-7-6-12(9-16(15)20-2)13(10-17)14(18)8-11-4-3-5-11/h6-7,9,11,13H,3-5,8H2,1-2H3
InChIKeyZMTUFFUKAVLRLJ-UHFFFAOYSA-N
XLogP3.07
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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

4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 103163886
4-cycloheptyl-2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 114457994
2-(3,4-dimethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
CID 107179032
3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 43334430
4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile
CID 55118080
2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile
CID 43157026
2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
CID 62214068
4-cyclohexyl-2-(4-ethoxyphenyl)-3-oxobutanenitrile
CID 43334715
2-(1,3-benzodioxol-5-yl)-4-cyclopropyl-3-oxobutanenitrile
CID 55031918
2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile
CID 82114447
[2-cyclobutyl-1-(3,4-dimethoxyphenyl)ethyl]hydrazine
CID 105192203
2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid
CID 82114135

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile?
The IUPAC name of 4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile (CID 103163888) is 4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile.
What is the SMILES notation for 4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile?
The canonical SMILES for 4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile is COc1ccc(C(C#N)C(=O)CC2CCC2)cc1OC.
What is the InChIKey of 4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile?
The InChIKey is ZMTUFFUKAVLRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-19-15-7-6-12(9-16(15)20-2)13(10-17)14(18)8-11-4-3-5-11/h6-7,9,11,13H,3-5,8H2,1-2H3.
What are the key properties of 4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile?
4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile has a molecular weight of 273.33 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile is sourced from PubChem (CID 103163888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).