5-cyclopentyl-2-(3-methylphenyl)-3-oxopentanenitrile

C17H21NO — CID 62828902

IUPAC5-cyclopentyl-2-(3-methylphenyl)-3-oxopentanenitrile
SMILESCc1cccc(C(C#N)C(=O)CCC2CCCC2)c1
InChIInChI=1S/C17H21NO/c1-13-5-4-8-15(11-13)16(12-18)17(19)10-9-14-6-2-3-7-14/h4-5,8,11,14,16H,2-3,6-7,9-10H2,1H3
InChIKeyLBYSOCALLVQGKR-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.14
Rot. Bonds5

About 5-cyclopentyl-2-(3-methylphenyl)-3-oxopentanenitrile

5-cyclopentyl-2-(3-methylphenyl)-3-oxopentanenitrile (PubChem CID 62828902) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 5-cyclopentyl-2-(3-methylphenyl)-3-oxopentanenitrile.

Molecular Properties

Compound Name5-cyclopentyl-2-(3-methylphenyl)-3-oxopentanenitrile
PubChem CID62828902
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name5-cyclopentyl-2-(3-methylphenyl)-3-oxopentanenitrile
SMILESCc1cccc(C(C#N)C(=O)CCC2CCCC2)c1
InChIInChI=1S/C17H21NO/c1-13-5-4-8-15(11-13)16(12-18)17(19)10-9-14-6-2-3-7-14/h4-5,8,11,14,16H,2-3,6-7,9-10H2,1H3
InChIKeyLBYSOCALLVQGKR-UHFFFAOYSA-N
XLogP4.14
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile
CID 55118080
2-(4-chlorophenyl)-5-cyclopentyl-3-oxopentanenitrile
CID 43156875
(2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile
CID 94254516
(2S)-5-cyclohexyl-3-oxo-2-pyridin-2-ylpentanenitrile
CID 95899867
3-(2-methyloxolan-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 79758981
3-(1,4-dioxan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62830132
4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile
CID 62829076
2-(3-fluorophenyl)-3-oxohexanenitrile
CID 43157077
2-(3-fluorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
CID 62503283
2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
CID 62503285
5-cyclopentyl-3-oxo-2-propan-2-ylpentanenitrile
CID 61312594
2-(3,4-dichlorophenyl)-5-(oxan-2-yl)-3-oxopentanenitrile
CID 63952950

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-2-(3-methylphenyl)-3-oxopentanenitrile?
The IUPAC name of 5-cyclopentyl-2-(3-methylphenyl)-3-oxopentanenitrile (CID 62828902) is 5-cyclopentyl-2-(3-methylphenyl)-3-oxopentanenitrile.
What is the SMILES notation for 5-cyclopentyl-2-(3-methylphenyl)-3-oxopentanenitrile?
The canonical SMILES for 5-cyclopentyl-2-(3-methylphenyl)-3-oxopentanenitrile is Cc1cccc(C(C#N)C(=O)CCC2CCCC2)c1.
What is the InChIKey of 5-cyclopentyl-2-(3-methylphenyl)-3-oxopentanenitrile?
The InChIKey is LBYSOCALLVQGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-13-5-4-8-15(11-13)16(12-18)17(19)10-9-14-6-2-3-7-14/h4-5,8,11,14,16H,2-3,6-7,9-10H2,1H3.
What are the key properties of 5-cyclopentyl-2-(3-methylphenyl)-3-oxopentanenitrile?
5-cyclopentyl-2-(3-methylphenyl)-3-oxopentanenitrile has a molecular weight of 255.36 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-2-(3-methylphenyl)-3-oxopentanenitrile is sourced from PubChem (CID 62828902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).