2-(3,4-dimethylphenyl)-3-(5-methyloxolan-3-yl)-3-oxopropanenitrile

C16H19NO2 — CID 114825770

IUPAC2-(3,4-dimethylphenyl)-3-(5-methyloxolan-3-yl)-3-oxopropanenitrile
SMILESCc1ccc(C(C#N)C(=O)C2COC(C)C2)cc1C
InChIInChI=1S/C16H19NO2/c1-10-4-5-13(6-11(10)2)15(8-17)16(18)14-7-12(3)19-9-14/h4-6,12,14-15H,7,9H2,1-3H3
InChIKeyKSDSBMGFWAPGJO-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.90
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-3-(5-methyloxolan-3-yl)-3-oxopropanenitrile

2-(3,4-dimethylphenyl)-3-(5-methyloxolan-3-yl)-3-oxopropanenitrile (PubChem CID 114825770) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-3-(5-methyloxolan-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-3-(5-methyloxolan-3-yl)-3-oxopropanenitrile
PubChem CID114825770
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name2-(3,4-dimethylphenyl)-3-(5-methyloxolan-3-yl)-3-oxopropanenitrile
SMILESCc1ccc(C(C#N)C(=O)C2COC(C)C2)cc1C
InChIInChI=1S/C16H19NO2/c1-10-4-5-13(6-11(10)2)15(8-17)16(18)14-7-12(3)19-9-14/h4-6,12,14-15H,7,9H2,1-3H3
InChIKeyKSDSBMGFWAPGJO-UHFFFAOYSA-N
XLogP2.90
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3,4-dimethylphenyl)-3-(5-methyloxolan-3-yl)-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dimethylphenyl)-4-methyl-3-oxohexanenitrile
CID 62902246
(2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile
CID 94254516
3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 43334430
2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile
CID 62902249
(4-iodophenyl)-(5-methyloxolan-3-yl)methanone
CID 114824694
2-(3,4-dimethylphenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
CID 62903500
(2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile
CID 93260173
N-(2-cyano-3-methylphenyl)-5-methyloxolane-3-carboxamide
CID 102676289
2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile
CID 43334685
2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile
CID 43334684
3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 43334780
2-(4-chlorophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 62905150

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-3-(5-methyloxolan-3-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(3,4-dimethylphenyl)-3-(5-methyloxolan-3-yl)-3-oxopropanenitrile (CID 114825770) is 2-(3,4-dimethylphenyl)-3-(5-methyloxolan-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-3-(5-methyloxolan-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3,4-dimethylphenyl)-3-(5-methyloxolan-3-yl)-3-oxopropanenitrile is Cc1ccc(C(C#N)C(=O)C2COC(C)C2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-3-(5-methyloxolan-3-yl)-3-oxopropanenitrile?
The InChIKey is KSDSBMGFWAPGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-10-4-5-13(6-11(10)2)15(8-17)16(18)14-7-12(3)19-9-14/h4-6,12,14-15H,7,9H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenyl)-3-(5-methyloxolan-3-yl)-3-oxopropanenitrile?
2-(3,4-dimethylphenyl)-3-(5-methyloxolan-3-yl)-3-oxopropanenitrile has a molecular weight of 257.33 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-3-(5-methyloxolan-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 114825770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).