pyridin-3-ylmethyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

C18H16N2O4 — CID 10592050

IUPACpyridin-3-ylmethyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC1CC(=O)N(c2ccccc2C(=O)OCc2cccnc2)C1=O
InChIInChI=1S/C18H16N2O4/c1-12-9-16(21)20(17(12)22)15-7-3-2-6-14(15)18(23)24-11-13-5-4-8-19-10-13/h2-8,10,12H,9,11H2,1H3
InChIKeyQUEHZRRHHFGTCY-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.34
Rot. Bonds4

About pyridin-3-ylmethyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

pyridin-3-ylmethyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 10592050) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is pyridin-3-ylmethyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID10592050
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Namepyridin-3-ylmethyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC1CC(=O)N(c2ccccc2C(=O)OCc2cccnc2)C1=O
InChIInChI=1S/C18H16N2O4/c1-12-9-16(21)20(17(12)22)15-7-3-2-6-14(15)18(23)24-11-13-5-4-8-19-10-13/h2-8,10,12H,9,11H2,1H3
InChIKeyQUEHZRRHHFGTCY-UHFFFAOYSA-N
XLogP2.34
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of pyridin-3-ylmethyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (CID 10592050) is pyridin-3-ylmethyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for pyridin-3-ylmethyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for pyridin-3-ylmethyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is CC1CC(=O)N(c2ccccc2C(=O)OCc2cccnc2)C1=O.
What is the InChIKey of pyridin-3-ylmethyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is QUEHZRRHHFGTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-12-9-16(21)20(17(12)22)15-7-3-2-6-14(15)18(23)24-11-13-5-4-8-19-10-13/h2-8,10,12H,9,11H2,1H3.
What are the key properties of pyridin-3-ylmethyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
pyridin-3-ylmethyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 324.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 10592050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).