4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile

C16H19NO — CID 55118080

IUPAC4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile
SMILESCc1cccc(C(C#N)C(=O)CC2CCCC2)c1
InChIInChI=1S/C16H19NO/c1-12-5-4-8-14(9-12)15(11-17)16(18)10-13-6-2-3-7-13/h4-5,8-9,13,15H,2-3,6-7,10H2,1H3
InChIKeyUMQXRVDXVRPULS-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.75
Rot. Bonds4

About 4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile

4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile (PubChem CID 55118080) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile
PubChem CID55118080
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile
SMILESCc1cccc(C(C#N)C(=O)CC2CCCC2)c1
InChIInChI=1S/C16H19NO/c1-12-5-4-8-14(9-12)15(11-17)16(18)10-13-6-2-3-7-13/h4-5,8-9,13,15H,2-3,6-7,10H2,1H3
InChIKeyUMQXRVDXVRPULS-UHFFFAOYSA-N
XLogP3.75
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-cyclopentyl-2-(3-methylphenyl)-3-oxopentanenitrile
CID 62828902
(2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile
CID 94254516
4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 103163888
4-cycloheptyl-2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 114457994
4-cyclohexyl-2-(4-ethoxyphenyl)-3-oxobutanenitrile
CID 43334715
3-(2-methyloxolan-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 79758981
4-cyclobutyl-2-(2,6-dichlorophenyl)-3-oxobutanenitrile
CID 103163872
2-(1,3-benzodioxol-5-yl)-4-cyclopropyl-3-oxobutanenitrile
CID 55031918
4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile
CID 62829076
3-(1,4-dioxan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62830132
2,2-bis(3-methylphenyl)acetonitrile
CID 71128021
3-cyclopentyl-3-(3-methylphenyl)propanoyl chloride
CID 19938397

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile?
The IUPAC name of 4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile (CID 55118080) is 4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile.
What is the SMILES notation for 4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile?
The canonical SMILES for 4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile is Cc1cccc(C(C#N)C(=O)CC2CCCC2)c1.
What is the InChIKey of 4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile?
The InChIKey is UMQXRVDXVRPULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-12-5-4-8-14(9-12)15(11-17)16(18)10-13-6-2-3-7-13/h4-5,8-9,13,15H,2-3,6-7,10H2,1H3.
What are the key properties of 4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile?
4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile has a molecular weight of 241.33 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile is sourced from PubChem (CID 55118080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).