2-(3-methoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile

C16H19NO2 — CID 107179057

IUPAC2-(3-methoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
SMILESCOc1cccc(C(C#N)C(=O)C2CCCC2C)c1
InChIInChI=1S/C16H19NO2/c1-11-5-3-8-14(11)16(18)15(10-17)12-6-4-7-13(9-12)19-2/h4,6-7,9,11,14-15H,3,5,8H2,1-2H3
InChIKeyXLAVUMKAFPOGPY-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.31
Rot. Bonds4

About 2-(3-methoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile

2-(3-methoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile (PubChem CID 107179057) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
PubChem CID107179057
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name2-(3-methoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
SMILESCOc1cccc(C(C#N)C(=O)C2CCCC2C)c1
InChIInChI=1S/C16H19NO2/c1-11-5-3-8-14(11)16(18)15(10-17)12-6-4-7-13(9-12)19-2/h4,6-7,9,11,14-15H,3,5,8H2,1-2H3
InChIKeyXLAVUMKAFPOGPY-UHFFFAOYSA-N
XLogP3.31
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile
CID 107179005
2-(3,4-dimethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
CID 107179032
3-(2-methylcyclopentyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 107179047
2-(4-ethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
CID 107179045
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
CID 61262930
2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile
CID 61262926
2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 61264033
(2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 86318932
ethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate
CID 66490672
2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile
CID 82984266
(1S,5S)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one
CID 97304186

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile?
The IUPAC name of 2-(3-methoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile (CID 107179057) is 2-(3-methoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-methoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3-methoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile is COc1cccc(C(C#N)C(=O)C2CCCC2C)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile?
The InChIKey is XLAVUMKAFPOGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-11-5-3-8-14(11)16(18)15(10-17)12-6-4-7-13(9-12)19-2/h4,6-7,9,11,14-15H,3,5,8H2,1-2H3.
What are the key properties of 2-(3-methoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile?
2-(3-methoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile has a molecular weight of 257.33 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile is sourced from PubChem (CID 107179057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).