4-[2-benzoyl-3-oxo-1-(2-oxopyrrolidin-1-yl)butyl]benzonitrile

C22H20N2O3 — CID 102489648

IUPAC4-[2-benzoyl-3-oxo-1-(2-oxopyrrolidin-1-yl)butyl]benzonitrile
SMILESCC(=O)C(C(=O)c1ccccc1)C(c1ccc(C#N)cc1)N1CCCC1=O
InChIInChI=1S/C22H20N2O3/c1-15(25)20(22(27)18-6-3-2-4-7-18)21(24-13-5-8-19(24)26)17-11-9-16(14-23)10-12-17/h2-4,6-7,9-12,20-21H,5,8,13H2,1H3
InChIKeyNKKBBPRQDVZNGY-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.31
Rot. Bonds6

About 4-[2-benzoyl-3-oxo-1-(2-oxopyrrolidin-1-yl)butyl]benzonitrile

4-[2-benzoyl-3-oxo-1-(2-oxopyrrolidin-1-yl)butyl]benzonitrile (PubChem CID 102489648) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-[2-benzoyl-3-oxo-1-(2-oxopyrrolidin-1-yl)butyl]benzonitrile.

Molecular Properties

Compound Name4-[2-benzoyl-3-oxo-1-(2-oxopyrrolidin-1-yl)butyl]benzonitrile
PubChem CID102489648
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name4-[2-benzoyl-3-oxo-1-(2-oxopyrrolidin-1-yl)butyl]benzonitrile
SMILESCC(=O)C(C(=O)c1ccccc1)C(c1ccc(C#N)cc1)N1CCCC1=O
InChIInChI=1S/C22H20N2O3/c1-15(25)20(22(27)18-6-3-2-4-7-18)21(24-13-5-8-19(24)26)17-11-9-16(14-23)10-12-17/h2-4,6-7,9-12,20-21H,5,8,13H2,1H3
InChIKeyNKKBBPRQDVZNGY-UHFFFAOYSA-N
XLogP3.31
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-benzoyl-3-oxo-1-(2-oxopyrrolidin-1-yl)butyl]benzonitrile?
The IUPAC name of 4-[2-benzoyl-3-oxo-1-(2-oxopyrrolidin-1-yl)butyl]benzonitrile (CID 102489648) is 4-[2-benzoyl-3-oxo-1-(2-oxopyrrolidin-1-yl)butyl]benzonitrile.
What is the SMILES notation for 4-[2-benzoyl-3-oxo-1-(2-oxopyrrolidin-1-yl)butyl]benzonitrile?
The canonical SMILES for 4-[2-benzoyl-3-oxo-1-(2-oxopyrrolidin-1-yl)butyl]benzonitrile is CC(=O)C(C(=O)c1ccccc1)C(c1ccc(C#N)cc1)N1CCCC1=O.
What is the InChIKey of 4-[2-benzoyl-3-oxo-1-(2-oxopyrrolidin-1-yl)butyl]benzonitrile?
The InChIKey is NKKBBPRQDVZNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-15(25)20(22(27)18-6-3-2-4-7-18)21(24-13-5-8-19(24)26)17-11-9-16(14-23)10-12-17/h2-4,6-7,9-12,20-21H,5,8,13H2,1H3.
What are the key properties of 4-[2-benzoyl-3-oxo-1-(2-oxopyrrolidin-1-yl)butyl]benzonitrile?
4-[2-benzoyl-3-oxo-1-(2-oxopyrrolidin-1-yl)butyl]benzonitrile has a molecular weight of 360.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-benzoyl-3-oxo-1-(2-oxopyrrolidin-1-yl)butyl]benzonitrile is sourced from PubChem (CID 102489648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).