4-[3-[3-[(2,5-dioxopyrrolidin-1-yl)methyl]azetidin-1-yl]-3-oxopropyl]benzonitrile

C18H19N3O3 — CID 126853334

IUPAC4-[3-[3-[(2,5-dioxopyrrolidin-1-yl)methyl]azetidin-1-yl]-3-oxopropyl]benzonitrile
SMILESN#Cc1ccc(CCC(=O)N2CC(CN3C(=O)CCC3=O)C2)cc1
InChIInChI=1S/C18H19N3O3/c19-9-14-3-1-13(2-4-14)5-6-16(22)20-10-15(11-20)12-21-17(23)7-8-18(21)24/h1-4,15H,5-8,10-12H2
InChIKeyRZYJVRRXBWGDFP-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.10
Rot. Bonds5

About 4-[3-[3-[(2,5-dioxopyrrolidin-1-yl)methyl]azetidin-1-yl]-3-oxopropyl]benzonitrile

4-[3-[3-[(2,5-dioxopyrrolidin-1-yl)methyl]azetidin-1-yl]-3-oxopropyl]benzonitrile (PubChem CID 126853334) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-[3-[3-[(2,5-dioxopyrrolidin-1-yl)methyl]azetidin-1-yl]-3-oxopropyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[3-[(2,5-dioxopyrrolidin-1-yl)methyl]azetidin-1-yl]-3-oxopropyl]benzonitrile
PubChem CID126853334
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name4-[3-[3-[(2,5-dioxopyrrolidin-1-yl)methyl]azetidin-1-yl]-3-oxopropyl]benzonitrile
SMILESN#Cc1ccc(CCC(=O)N2CC(CN3C(=O)CCC3=O)C2)cc1
InChIInChI=1S/C18H19N3O3/c19-9-14-3-1-13(2-4-14)5-6-16(22)20-10-15(11-20)12-21-17(23)7-8-18(21)24/h1-4,15H,5-8,10-12H2
InChIKeyRZYJVRRXBWGDFP-UHFFFAOYSA-N
XLogP1.10
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[(2,5-dioxopyrrolidin-1-yl)methyl]azetidin-1-yl]-3-oxopropyl]benzonitrile?
The IUPAC name of 4-[3-[3-[(2,5-dioxopyrrolidin-1-yl)methyl]azetidin-1-yl]-3-oxopropyl]benzonitrile (CID 126853334) is 4-[3-[3-[(2,5-dioxopyrrolidin-1-yl)methyl]azetidin-1-yl]-3-oxopropyl]benzonitrile.
What is the SMILES notation for 4-[3-[3-[(2,5-dioxopyrrolidin-1-yl)methyl]azetidin-1-yl]-3-oxopropyl]benzonitrile?
The canonical SMILES for 4-[3-[3-[(2,5-dioxopyrrolidin-1-yl)methyl]azetidin-1-yl]-3-oxopropyl]benzonitrile is N#Cc1ccc(CCC(=O)N2CC(CN3C(=O)CCC3=O)C2)cc1.
What is the InChIKey of 4-[3-[3-[(2,5-dioxopyrrolidin-1-yl)methyl]azetidin-1-yl]-3-oxopropyl]benzonitrile?
The InChIKey is RZYJVRRXBWGDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c19-9-14-3-1-13(2-4-14)5-6-16(22)20-10-15(11-20)12-21-17(23)7-8-18(21)24/h1-4,15H,5-8,10-12H2.
What are the key properties of 4-[3-[3-[(2,5-dioxopyrrolidin-1-yl)methyl]azetidin-1-yl]-3-oxopropyl]benzonitrile?
4-[3-[3-[(2,5-dioxopyrrolidin-1-yl)methyl]azetidin-1-yl]-3-oxopropyl]benzonitrile has a molecular weight of 325.37 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(2,5-dioxopyrrolidin-1-yl)methyl]azetidin-1-yl]-3-oxopropyl]benzonitrile is sourced from PubChem (CID 126853334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).