2-(4-methoxyphenyl)-4-oxo-4-pyrrolidin-1-ylbutanenitrile

C15H18N2O2 — CID 82132499

IUPAC2-(4-methoxyphenyl)-4-oxo-4-pyrrolidin-1-ylbutanenitrile
SMILESCOc1ccc(C(C#N)CC(=O)N2CCCC2)cc1
InChIInChI=1S/C15H18N2O2/c1-19-14-6-4-12(5-7-14)13(11-16)10-15(18)17-8-2-3-9-17/h4-7,13H,2-3,8-10H2,1H3
InChIKeyJWWJFFWRCAFXKC-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.31
Rot. Bonds4

About 2-(4-methoxyphenyl)-4-oxo-4-pyrrolidin-1-ylbutanenitrile

2-(4-methoxyphenyl)-4-oxo-4-pyrrolidin-1-ylbutanenitrile (PubChem CID 82132499) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-oxo-4-pyrrolidin-1-ylbutanenitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-oxo-4-pyrrolidin-1-ylbutanenitrile
PubChem CID82132499
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-(4-methoxyphenyl)-4-oxo-4-pyrrolidin-1-ylbutanenitrile
SMILESCOc1ccc(C(C#N)CC(=O)N2CCCC2)cc1
InChIInChI=1S/C15H18N2O2/c1-19-14-6-4-12(5-7-14)13(11-16)10-15(18)17-8-2-3-9-17/h4-7,13H,2-3,8-10H2,1H3
InChIKeyJWWJFFWRCAFXKC-UHFFFAOYSA-N
XLogP2.31
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-oxo-4-pyrrolidin-1-ylbutanenitrile?
The IUPAC name of 2-(4-methoxyphenyl)-4-oxo-4-pyrrolidin-1-ylbutanenitrile (CID 82132499) is 2-(4-methoxyphenyl)-4-oxo-4-pyrrolidin-1-ylbutanenitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-oxo-4-pyrrolidin-1-ylbutanenitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-4-oxo-4-pyrrolidin-1-ylbutanenitrile is COc1ccc(C(C#N)CC(=O)N2CCCC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-oxo-4-pyrrolidin-1-ylbutanenitrile?
The InChIKey is JWWJFFWRCAFXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-19-14-6-4-12(5-7-14)13(11-16)10-15(18)17-8-2-3-9-17/h4-7,13H,2-3,8-10H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-4-oxo-4-pyrrolidin-1-ylbutanenitrile?
2-(4-methoxyphenyl)-4-oxo-4-pyrrolidin-1-ylbutanenitrile has a molecular weight of 258.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-oxo-4-pyrrolidin-1-ylbutanenitrile is sourced from PubChem (CID 82132499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).