6-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-2-yl]-1H-1,3,5-triazine-2,4-dione

C14H12N4O5 — CID 102440824

IUPAC6-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-2-yl]-1H-1,3,5-triazine-2,4-dione
SMILESO=C1CCC(c2nc(=O)[nH]c(=O)[nH]2)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N4O5/c19-11-4-2-8(12-15-13(20)17-14(21)16-12)18(11)7-1-3-9-10(5-7)23-6-22-9/h1,3,5,8H,2,4,6H2,(H2,15,16,17,20,21)
InChIKeyRMWHFXOOHCDKDT-UHFFFAOYSA-N
MW316.27 g/mol
LogP0.05
Rot. Bonds2

About 6-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-2-yl]-1H-1,3,5-triazine-2,4-dione

6-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-2-yl]-1H-1,3,5-triazine-2,4-dione (PubChem CID 102440824) has the molecular formula C14H12N4O5 and a molecular weight of 316.27 g/mol. Its IUPAC name is 6-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-2-yl]-1H-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-2-yl]-1H-1,3,5-triazine-2,4-dione
PubChem CID102440824
Molecular FormulaC14H12N4O5
Molecular Weight316.27 g/mol
Exact Mass316.08
IUPAC Name6-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-2-yl]-1H-1,3,5-triazine-2,4-dione
SMILESO=C1CCC(c2nc(=O)[nH]c(=O)[nH]2)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N4O5/c19-11-4-2-8(12-15-13(20)17-14(21)16-12)18(11)7-1-3-9-10(5-7)23-6-22-9/h1,3,5,8H,2,4,6H2,(H2,15,16,17,20,21)
InChIKeyRMWHFXOOHCDKDT-UHFFFAOYSA-N
XLogP0.05
TPSA117.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-2-yl]-1H-1,3,5-triazine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-5-(4,6-dimethoxy-1,3,5-triazin-2-yl)pyrrolidin-2-one
CID 102440819
4-amino-1-(1,3-benzodioxol-5-yl)-5-methylpyrrolidin-2-one
CID 117022552
6-amino-1-(1,3-benzodioxol-5-yl)-1,3-diazinane-2,4-dione
CID 45041096
1-(1,3-benzodioxol-5-yl)piperidin-4-one
CID 2728521
3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 155805022
1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one
CID 117014053
5-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-dihydrobenzimidazol-2-one
CID 50974094
(2R,3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 124773185
(2R)-2,3-bis(1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
CID 26435725
1-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one
CID 117021935
1-(1,3-benzodioxol-5-yl)-3-methylpiperazin-2-one
CID 24716105
(3R,4R)-3-amino-1,4-bis(1,3-benzodioxol-5-yl)azetidin-2-one
CID 124503701

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-2-yl]-1H-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-2-yl]-1H-1,3,5-triazine-2,4-dione (CID 102440824) is 6-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-2-yl]-1H-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-2-yl]-1H-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-2-yl]-1H-1,3,5-triazine-2,4-dione is O=C1CCC(c2nc(=O)[nH]c(=O)[nH]2)N1c1ccc2c(c1)OCO2.
What is the InChIKey of 6-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-2-yl]-1H-1,3,5-triazine-2,4-dione?
The InChIKey is RMWHFXOOHCDKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O5/c19-11-4-2-8(12-15-13(20)17-14(21)16-12)18(11)7-1-3-9-10(5-7)23-6-22-9/h1,3,5,8H,2,4,6H2,(H2,15,16,17,20,21).
What are the key properties of 6-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-2-yl]-1H-1,3,5-triazine-2,4-dione?
6-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-2-yl]-1H-1,3,5-triazine-2,4-dione has a molecular weight of 316.27 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-2-yl]-1H-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 102440824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).