2-(2-methoxyphenyl)-4-methylsulfonyl-3-oxopentanenitrile

C13H15NO4S — CID 104519573

IUPAC2-(2-methoxyphenyl)-4-methylsulfonyl-3-oxopentanenitrile
SMILESCOc1ccccc1C(C#N)C(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C13H15NO4S/c1-9(19(3,16)17)13(15)11(8-14)10-6-4-5-7-12(10)18-2/h4-7,9,11H,1-3H3
InChIKeyREIOMFHASUWDKI-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.30
Rot. Bonds5

About 2-(2-methoxyphenyl)-4-methylsulfonyl-3-oxopentanenitrile

2-(2-methoxyphenyl)-4-methylsulfonyl-3-oxopentanenitrile (PubChem CID 104519573) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-4-methylsulfonyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-4-methylsulfonyl-3-oxopentanenitrile
PubChem CID104519573
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-(2-methoxyphenyl)-4-methylsulfonyl-3-oxopentanenitrile
SMILESCOc1ccccc1C(C#N)C(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C13H15NO4S/c1-9(19(3,16)17)13(15)11(8-14)10-6-4-5-7-12(10)18-2/h4-7,9,11H,1-3H3
InChIKeyREIOMFHASUWDKI-UHFFFAOYSA-N
XLogP1.30
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-2-(2-methoxyphenyl)acetamide
CID 16762344
(2R)-2-(2-methoxyphenyl)-3-oxopentanenitrile
CID 93260273
ethyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 13432076
phenyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 68736409
2-(2-methoxyphenyl)-3-oxo-4-phenylbutanenitrile
CID 174608687
2-(2-methoxyphenyl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 66477278
2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile
CID 113422114
2-(2-methoxyphenyl)-3-oxoundecanenitrile
CID 65426340
2-(2-methoxyphenyl)-3-(4-methoxythiophen-2-yl)-3-oxopropanenitrile
CID 81122331
N-[(1R)-1-(2-methoxyphenyl)ethyl]methanesulfonamide
CID 28560460
3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile
CID 81265843
3-(5-bromothiophen-3-yl)-2-(2-methoxyphenyl)-3-oxopropanenitrile
CID 107962458

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-4-methylsulfonyl-3-oxopentanenitrile?
The IUPAC name of 2-(2-methoxyphenyl)-4-methylsulfonyl-3-oxopentanenitrile (CID 104519573) is 2-(2-methoxyphenyl)-4-methylsulfonyl-3-oxopentanenitrile.
What is the SMILES notation for 2-(2-methoxyphenyl)-4-methylsulfonyl-3-oxopentanenitrile?
The canonical SMILES for 2-(2-methoxyphenyl)-4-methylsulfonyl-3-oxopentanenitrile is COc1ccccc1C(C#N)C(=O)C(C)S(C)(=O)=O.
What is the InChIKey of 2-(2-methoxyphenyl)-4-methylsulfonyl-3-oxopentanenitrile?
The InChIKey is REIOMFHASUWDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-9(19(3,16)17)13(15)11(8-14)10-6-4-5-7-12(10)18-2/h4-7,9,11H,1-3H3.
What are the key properties of 2-(2-methoxyphenyl)-4-methylsulfonyl-3-oxopentanenitrile?
2-(2-methoxyphenyl)-4-methylsulfonyl-3-oxopentanenitrile has a molecular weight of 281.33 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-4-methylsulfonyl-3-oxopentanenitrile is sourced from PubChem (CID 104519573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).