4-methoxy-3-[4-(5-oxopyrrolidin-3-yl)phenyl]benzonitrile

C18H16N2O2 — CID 155919606

IUPAC4-methoxy-3-[4-(5-oxopyrrolidin-3-yl)phenyl]benzonitrile
SMILESCOc1ccc(C#N)cc1-c1ccc(C2CNC(=O)C2)cc1
InChIInChI=1S/C18H16N2O2/c1-22-17-7-2-12(10-19)8-16(17)14-5-3-13(4-6-14)15-9-18(21)20-11-15/h2-8,15H,9,11H2,1H3,(H,20,21)
InChIKeyQUGCXKBEXORQLP-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.84
Rot. Bonds3

About 4-methoxy-3-[4-(5-oxopyrrolidin-3-yl)phenyl]benzonitrile

4-methoxy-3-[4-(5-oxopyrrolidin-3-yl)phenyl]benzonitrile (PubChem CID 155919606) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-methoxy-3-[4-(5-oxopyrrolidin-3-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[4-(5-oxopyrrolidin-3-yl)phenyl]benzonitrile
PubChem CID155919606
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name4-methoxy-3-[4-(5-oxopyrrolidin-3-yl)phenyl]benzonitrile
SMILESCOc1ccc(C#N)cc1-c1ccc(C2CNC(=O)C2)cc1
InChIInChI=1S/C18H16N2O2/c1-22-17-7-2-12(10-19)8-16(17)14-5-3-13(4-6-14)15-9-18(21)20-11-15/h2-8,15H,9,11H2,1H3,(H,20,21)
InChIKeyQUGCXKBEXORQLP-UHFFFAOYSA-N
XLogP2.84
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[4-(5-oxopyrrolidin-3-yl)phenyl]benzonitrile?
The IUPAC name of 4-methoxy-3-[4-(5-oxopyrrolidin-3-yl)phenyl]benzonitrile (CID 155919606) is 4-methoxy-3-[4-(5-oxopyrrolidin-3-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[4-(5-oxopyrrolidin-3-yl)phenyl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[4-(5-oxopyrrolidin-3-yl)phenyl]benzonitrile is COc1ccc(C#N)cc1-c1ccc(C2CNC(=O)C2)cc1.
What is the InChIKey of 4-methoxy-3-[4-(5-oxopyrrolidin-3-yl)phenyl]benzonitrile?
The InChIKey is QUGCXKBEXORQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-22-17-7-2-12(10-19)8-16(17)14-5-3-13(4-6-14)15-9-18(21)20-11-15/h2-8,15H,9,11H2,1H3,(H,20,21).
What are the key properties of 4-methoxy-3-[4-(5-oxopyrrolidin-3-yl)phenyl]benzonitrile?
4-methoxy-3-[4-(5-oxopyrrolidin-3-yl)phenyl]benzonitrile has a molecular weight of 292.34 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[4-(5-oxopyrrolidin-3-yl)phenyl]benzonitrile is sourced from PubChem (CID 155919606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).