3-(2-methyloxolan-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile

C15H17NO2 — CID 79758981

IUPAC3-(2-methyloxolan-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
SMILESCc1cccc(C(C#N)C(=O)C2CCOC2C)c1
InChIInChI=1S/C15H17NO2/c1-10-4-3-5-12(8-10)14(9-16)15(17)13-6-7-18-11(13)2/h3-5,8,11,13-14H,6-7H2,1-2H3
InChIKeyWATOUXFGAKZMFT-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.60
Rot. Bonds3

About 3-(2-methyloxolan-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile

3-(2-methyloxolan-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile (PubChem CID 79758981) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-(2-methyloxolan-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-methyloxolan-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
PubChem CID79758981
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name3-(2-methyloxolan-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
SMILESCc1cccc(C(C#N)C(=O)C2CCOC2C)c1
InChIInChI=1S/C15H17NO2/c1-10-4-3-5-12(8-10)14(9-16)15(17)13-6-7-18-11(13)2/h3-5,8,11,13-14H,6-7H2,1-2H3
InChIKeyWATOUXFGAKZMFT-UHFFFAOYSA-N
XLogP2.60
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenyl)-3-(2-methyloxolan-3-yl)-3-oxopropanenitrile
CID 79759575
(2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile
CID 94254516
2-(4-chlorophenyl)-3-(2-methyloxolan-3-yl)-3-oxopropanenitrile
CID 79758655
3-(1,4-dioxan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62830132
4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile
CID 55118080
3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62829603
5-cyclopentyl-2-(3-methylphenyl)-3-oxopentanenitrile
CID 62828902
(2S)-3-(1-benzofuran-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 129369913
2-(3-methoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
CID 107179057
3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile
CID 107179005
(2-fluoro-5-methylphenyl)-(2-methyloxolan-3-yl)methanone
CID 114970867
2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 55131018

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyloxolan-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-methyloxolan-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile (CID 79758981) is 3-(2-methyloxolan-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-methyloxolan-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-methyloxolan-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile is Cc1cccc(C(C#N)C(=O)C2CCOC2C)c1.
What is the InChIKey of 3-(2-methyloxolan-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile?
The InChIKey is WATOUXFGAKZMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-10-4-3-5-12(8-10)14(9-16)15(17)13-6-7-18-11(13)2/h3-5,8,11,13-14H,6-7H2,1-2H3.
What are the key properties of 3-(2-methyloxolan-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile?
3-(2-methyloxolan-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile has a molecular weight of 243.31 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyloxolan-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 79758981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).