3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione

C12H11NO4 — CID 82159047

IUPAC3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(Cc2ccc3c(c2)OCO3)C(=O)N1
InChIInChI=1S/C12H11NO4/c14-11-5-8(12(15)13-11)3-7-1-2-9-10(4-7)17-6-16-9/h1-2,4,8H,3,5-6H2,(H,13,14,15)
InChIKeyOSQUIEDVQFLITB-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.62
Rot. Bonds2

About 3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione

3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione (PubChem CID 82159047) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione
PubChem CID82159047
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(Cc2ccc3c(c2)OCO3)C(=O)N1
InChIInChI=1S/C12H11NO4/c14-11-5-8(12(15)13-11)3-7-1-2-9-10(4-7)17-6-16-9/h1-2,4,8H,3,5-6H2,(H,13,14,15)
InChIKeyOSQUIEDVQFLITB-UHFFFAOYSA-N
XLogP0.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]piperidine-2,6-dione
CID 130431885
5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3741392
5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 584644
2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
CID 171384168
4-(1,3-benzodioxol-5-ylmethyl)piperidine
CID 17039498
4,5,6-tris(1,3-benzodioxol-5-ylmethyl)triazinane
CID 141179361
5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one
CID 104687362
(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-benzylpyrrolidine-2,5-dione
CID 7343763
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one
CID 60727716
4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpiperidine-2,6-dione
CID 63156202
1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide
CID 138967378
2-[4-[(2,6-dioxopiperidin-3-yl)methyl]-2-fluorophenyl]acetic acid
CID 165078631

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione (CID 82159047) is 3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione is O=C1CC(Cc2ccc3c(c2)OCO3)C(=O)N1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione?
The InChIKey is OSQUIEDVQFLITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c14-11-5-8(12(15)13-11)3-7-1-2-9-10(4-7)17-6-16-9/h1-2,4,8H,3,5-6H2,(H,13,14,15).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione?
3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione has a molecular weight of 233.22 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 82159047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).