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

C12H8Cl2N2O5 — CID 3843961

IUPAC2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C12H8Cl2N2O5/c13-7-2-1-6(3-8(7)14)4-15-10(19)11(20)16(12(15)21)5-9(17)18/h1-3H,4-5H2,(H,17,18)
InChIKeyOOYXYHJPQAORHT-UHFFFAOYSA-N
MW331.11 g/mol
LogP1.37
Rot. Bonds4

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

2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid (PubChem CID 3843961) has the molecular formula C12H8Cl2N2O5 and a molecular weight of 331.11 g/mol. Its IUPAC name is 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
PubChem CID3843961
Molecular FormulaC12H8Cl2N2O5
Molecular Weight331.11 g/mol
Exact Mass329.98
IUPAC Name2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C12H8Cl2N2O5/c13-7-2-1-6(3-8(7)14)4-15-10(19)11(20)16(12(15)21)5-9(17)18/h1-3H,4-5H2,(H,17,18)
InChIKeyOOYXYHJPQAORHT-UHFFFAOYSA-N
XLogP1.37
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.11
LogP ≤ 51.37
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

2-[3-(2,4-Dichlorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid
CID 2767613
2-[3-(3-Chlorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetonitrile
CID 2767592
[3-(2-Chlorobenzyl)-2-oxoimidazolidin-1-yl]acetic acid
CID 3237557
[3-(2-Chloro-4-fluorobenzyl)-2-oxoimidazolidin-1-yl]acetic acid
CID 3240174
2-[3-(2-Chloro-6-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid
CID 2767599
2-[3-(3-Chlorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetamide
CID 2767611
2-[3-(4-Chlorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetamide
CID 3488273
[3-(3-Chlorobenzyl)-2-oxoimidazolidin-1-yl]acetic acid
CID 4168955
3-[(3-Chlorophenyl)methyl]-2,4,5-trioxo-1-imidazolidineacetic acid
CID 10637711
2-[3-(2-Chlorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid
CID 5214301
2-[3-[2-(2-Chlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 10495204
2-[3-[2-(3,4-Dichlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 10521423

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid (CID 3843961) is 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid is O=C(O)CN1C(=O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The InChIKey is OOYXYHJPQAORHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O5/c13-7-2-1-6(3-8(7)14)4-15-10(19)11(20)16(12(15)21)5-9(17)18/h1-3H,4-5H2,(H,17,18).
What are the key properties of 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid has a molecular weight of 331.11 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 3843961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).