1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione

C14H13BrN2O5 — CID 7432666

IUPAC1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
SMILESCC(C)N1C(=O)C(=O)N(Cc2cc3c(cc2Br)OCO3)C1=O
InChIInChI=1S/C14H13BrN2O5/c1-7(2)17-13(19)12(18)16(14(17)20)5-8-3-10-11(4-9(8)15)22-6-21-10/h3-4,7H,5-6H2,1-2H3
InChIKeyBLKQXCBQUJTKDB-UHFFFAOYSA-N
MW369.17 g/mol
LogP1.88
Rot. Bonds3

About 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione

1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione (PubChem CID 7432666) has the molecular formula C14H13BrN2O5 and a molecular weight of 369.17 g/mol. Its IUPAC name is 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
PubChem CID7432666
Molecular FormulaC14H13BrN2O5
Molecular Weight369.17 g/mol
Exact Mass368.00
IUPAC Name1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
SMILESCC(C)N1C(=O)C(=O)N(Cc2cc3c(cc2Br)OCO3)C1=O
InChIInChI=1S/C14H13BrN2O5/c1-7(2)17-13(19)12(18)16(14(17)20)5-8-3-10-11(4-9(8)15)22-6-21-10/h3-4,7H,5-6H2,1-2H3
InChIKeyBLKQXCBQUJTKDB-UHFFFAOYSA-N
XLogP1.88
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.17
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione (CID 7432666) is 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione is CC(C)N1C(=O)C(=O)N(Cc2cc3c(cc2Br)OCO3)C1=O.
What is the InChIKey of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The InChIKey is BLKQXCBQUJTKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O5/c1-7(2)17-13(19)12(18)16(14(17)20)5-8-3-10-11(4-9(8)15)22-6-21-10/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione has a molecular weight of 369.17 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione is sourced from PubChem (CID 7432666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).