4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile

C15H17NO2 — CID 103163886

IUPAC4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile
SMILESCOc1ccc(C(C#N)C(=O)CC2CCC2)cc1
InChIInChI=1S/C15H17NO2/c1-18-13-7-5-12(6-8-13)14(10-16)15(17)9-11-3-2-4-11/h5-8,11,14H,2-4,9H2,1H3
InChIKeyKAKPMIPIRRCRAX-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.06
Rot. Bonds5

About 4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile

4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile (PubChem CID 103163886) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile
PubChem CID103163886
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile
SMILESCOc1ccc(C(C#N)C(=O)CC2CCC2)cc1
InChIInChI=1S/C15H17NO2/c1-18-13-7-5-12(6-8-13)14(10-16)15(17)9-11-3-2-4-11/h5-8,11,14H,2-4,9H2,1H3
InChIKeyKAKPMIPIRRCRAX-UHFFFAOYSA-N
XLogP3.06
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-cycloheptyl-2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 114457994
4-cyclohexyl-2-(4-ethoxyphenyl)-3-oxobutanenitrile
CID 43334715
4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 103163888
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
4-cyclobutyl-2-(2,6-dichlorophenyl)-3-oxobutanenitrile
CID 103163872
4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile
CID 55118080
2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
CID 55047712
2-(4-methoxyphenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 55130827
2-methoxy-2-[4-[2-(4-methoxyphenyl)-2-oxoethyl]cyclohexyl]acetonitrile
CID 70512163
4-ethyl-2-(4-methoxyphenyl)-3-oxohexanenitrile
CID 43334322
1-(1-bromo-2-cyclobutylethyl)-4-methoxybenzene
CID 103165731
1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one
CID 73011547

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile?
The IUPAC name of 4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile (CID 103163886) is 4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile.
What is the SMILES notation for 4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile?
The canonical SMILES for 4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile is COc1ccc(C(C#N)C(=O)CC2CCC2)cc1.
What is the InChIKey of 4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile?
The InChIKey is KAKPMIPIRRCRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-18-13-7-5-12(6-8-13)14(10-16)15(17)9-11-3-2-4-11/h5-8,11,14H,2-4,9H2,1H3.
What are the key properties of 4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile?
4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile has a molecular weight of 243.31 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile is sourced from PubChem (CID 103163886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).