3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile

C15H17NO — CID 107179005

IUPAC3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile
SMILESCC1CCCC1C(=O)C(C#N)c1ccccc1
InChIInChI=1S/C15H17NO/c1-11-6-5-9-13(11)15(17)14(10-16)12-7-3-2-4-8-12/h2-4,7-8,11,13-14H,5-6,9H2,1H3
InChIKeyXZDRYTSPYMLUEU-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.30
Rot. Bonds3

About 3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile

3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile (PubChem CID 107179005) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile
PubChem CID107179005
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile
SMILESCC1CCCC1C(=O)C(C#N)c1ccccc1
InChIInChI=1S/C15H17NO/c1-11-6-5-9-13(11)15(17)14(10-16)12-7-3-2-4-8-12/h2-4,7-8,11,13-14H,5-6,9H2,1H3
InChIKeyXZDRYTSPYMLUEU-UHFFFAOYSA-N
XLogP3.30
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylcyclopentyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 107179047
2-(3-methoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
CID 107179057
2-(4-ethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
CID 107179045
2-(3,4-dimethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
CID 107179032
3-cyclohexyl-3-oxo-2-phenylpropanenitrile
CID 43156648
(2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile
CID 2333029
2-cyano-N-(3-methylcyclohexyl)-2-phenylacetamide
CID 62877360
3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 43334780
N-(2-amino-2-phenylethyl)-2-methylcyclopentane-1-carboxamide
CID 107180698
2-cyano-N-cyclopentyl-N-(2-hydroxyethyl)-2-phenylacetamide
CID 62877024
N-(2-bromo-1-phenylethyl)-2-methylcyclopentane-1-carboxamide
CID 107184155
(2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile
CID 7389120

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile?
The IUPAC name of 3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile (CID 107179005) is 3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile.
What is the SMILES notation for 3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile?
The canonical SMILES for 3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile is CC1CCCC1C(=O)C(C#N)c1ccccc1.
What is the InChIKey of 3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile?
The InChIKey is XZDRYTSPYMLUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-11-6-5-9-13(11)15(17)14(10-16)12-7-3-2-4-8-12/h2-4,7-8,11,13-14H,5-6,9H2,1H3.
What are the key properties of 3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile?
3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile has a molecular weight of 227.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile is sourced from PubChem (CID 107179005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).