2-[4-(2-methylpropoxy)phenyl]-3-oxo-3-(oxolan-2-yl)propanenitrile

C17H21NO3 — CID 43334751

IUPAC2-[4-(2-methylpropoxy)phenyl]-3-oxo-3-(oxolan-2-yl)propanenitrile
SMILESCC(C)COc1ccc(C(C#N)C(=O)C2CCCO2)cc1
InChIInChI=1S/C17H21NO3/c1-12(2)11-21-14-7-5-13(6-8-14)15(10-18)17(19)16-4-3-9-20-16/h5-8,12,15-16H,3-4,9,11H2,1-2H3
InChIKeyBGZJEQQLMUSQIK-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.08
Rot. Bonds6

About 2-[4-(2-methylpropoxy)phenyl]-3-oxo-3-(oxolan-2-yl)propanenitrile

2-[4-(2-methylpropoxy)phenyl]-3-oxo-3-(oxolan-2-yl)propanenitrile (PubChem CID 43334751) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[4-(2-methylpropoxy)phenyl]-3-oxo-3-(oxolan-2-yl)propanenitrile.

Molecular Properties

Compound Name2-[4-(2-methylpropoxy)phenyl]-3-oxo-3-(oxolan-2-yl)propanenitrile
PubChem CID43334751
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[4-(2-methylpropoxy)phenyl]-3-oxo-3-(oxolan-2-yl)propanenitrile
SMILESCC(C)COc1ccc(C(C#N)C(=O)C2CCCO2)cc1
InChIInChI=1S/C17H21NO3/c1-12(2)11-21-14-7-5-13(6-8-14)15(10-18)17(19)16-4-3-9-20-16/h5-8,12,15-16H,3-4,9,11H2,1-2H3
InChIKeyBGZJEQQLMUSQIK-UHFFFAOYSA-N
XLogP3.08
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropoxy)phenyl]-3-oxo-3-(oxolan-2-yl)propanenitrile?
The IUPAC name of 2-[4-(2-methylpropoxy)phenyl]-3-oxo-3-(oxolan-2-yl)propanenitrile (CID 43334751) is 2-[4-(2-methylpropoxy)phenyl]-3-oxo-3-(oxolan-2-yl)propanenitrile.
What is the SMILES notation for 2-[4-(2-methylpropoxy)phenyl]-3-oxo-3-(oxolan-2-yl)propanenitrile?
The canonical SMILES for 2-[4-(2-methylpropoxy)phenyl]-3-oxo-3-(oxolan-2-yl)propanenitrile is CC(C)COc1ccc(C(C#N)C(=O)C2CCCO2)cc1.
What is the InChIKey of 2-[4-(2-methylpropoxy)phenyl]-3-oxo-3-(oxolan-2-yl)propanenitrile?
The InChIKey is BGZJEQQLMUSQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12(2)11-21-14-7-5-13(6-8-14)15(10-18)17(19)16-4-3-9-20-16/h5-8,12,15-16H,3-4,9,11H2,1-2H3.
What are the key properties of 2-[4-(2-methylpropoxy)phenyl]-3-oxo-3-(oxolan-2-yl)propanenitrile?
2-[4-(2-methylpropoxy)phenyl]-3-oxo-3-(oxolan-2-yl)propanenitrile has a molecular weight of 287.36 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropoxy)phenyl]-3-oxo-3-(oxolan-2-yl)propanenitrile is sourced from PubChem (CID 43334751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).