2-[3-[(3-bromophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid

C12H9BrN2O5 — CID 10807143

IUPAC2-[3-[(3-bromophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(Cc2cccc(Br)c2)C1=O
InChIInChI=1S/C12H9BrN2O5/c13-8-3-1-2-7(4-8)5-14-10(18)11(19)15(12(14)20)6-9(16)17/h1-4H,5-6H2,(H,16,17)
InChIKeyBAJRECCNQTUWTF-UHFFFAOYSA-N
MW341.12 g/mol
LogP0.82
Rot. Bonds4

About 2-[3-[(3-bromophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid

2-[3-[(3-bromophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid (PubChem CID 10807143) has the molecular formula C12H9BrN2O5 and a molecular weight of 341.12 g/mol. Its IUPAC name is 2-[3-[(3-bromophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3-bromophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
PubChem CID10807143
Molecular FormulaC12H9BrN2O5
Molecular Weight341.12 g/mol
Exact Mass339.97
IUPAC Name2-[3-[(3-bromophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(Cc2cccc(Br)c2)C1=O
InChIInChI=1S/C12H9BrN2O5/c13-8-3-1-2-7(4-8)5-14-10(18)11(19)15(12(14)20)6-9(16)17/h1-4H,5-6H2,(H,16,17)
InChIKeyBAJRECCNQTUWTF-UHFFFAOYSA-N
XLogP0.82
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromophenyl)methyl]pyrrole-2,5-dione
CID 60976377
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-(4-bromo-2-fluorophenyl)acetamide
CID 4793539
2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62825223
1-[(3-bromophenyl)methyl]imidazolidine-2,4,5-trione
CID 61410415
2-[(3-bromophenyl)methyl]-5,6-difluoroisoindole-1,3-dione
CID 60774167
1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 59017825
1-[(3-bromophenyl)methyl]azepane-2,7-dione
CID 60976376
2-[2,4,5-trioxo-3-(thiophen-2-ylmethyl)imidazolidin-1-yl]acetic acid
CID 21480801
2-[3-[(2-bromonaphthalen-1-yl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 21480751
2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 2767617
2-[3-[(3,5-dinitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 10689308
3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid
CID 28824086

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-bromophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3-bromophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid (CID 10807143) is 2-[3-[(3-bromophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3-bromophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3-bromophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid is O=C(O)CN1C(=O)C(=O)N(Cc2cccc(Br)c2)C1=O.
What is the InChIKey of 2-[3-[(3-bromophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The InChIKey is BAJRECCNQTUWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O5/c13-8-3-1-2-7(4-8)5-14-10(18)11(19)15(12(14)20)6-9(16)17/h1-4H,5-6H2,(H,16,17).
What are the key properties of 2-[3-[(3-bromophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
2-[3-[(3-bromophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid has a molecular weight of 341.12 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-bromophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 10807143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).