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

C13H10Cl2N2O5 — CID 10521423

IUPAC2-[3-[2-(3,4-dichlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(CCc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C13H10Cl2N2O5/c14-8-2-1-7(5-9(8)15)3-4-16-11(20)12(21)17(13(16)22)6-10(18)19/h1-2,5H,3-4,6H2,(H,18,19)
InChIKeyCQKCKPJRKPLPIK-UHFFFAOYSA-N
MW345.14 g/mol
LogP1.41
Rot. Bonds5

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

2-[3-[2-(3,4-dichlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid (PubChem CID 10521423) has the molecular formula C13H10Cl2N2O5 and a molecular weight of 345.14 g/mol. Its IUPAC name is 2-[3-[2-(3,4-dichlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(3,4-dichlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
PubChem CID10521423
Molecular FormulaC13H10Cl2N2O5
Molecular Weight345.14 g/mol
Exact Mass344.00
IUPAC Name2-[3-[2-(3,4-dichlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(CCc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C13H10Cl2N2O5/c14-8-2-1-7(5-9(8)15)3-4-16-11(20)12(21)17(13(16)22)6-10(18)19/h1-2,5H,3-4,6H2,(H,18,19)
InChIKeyCQKCKPJRKPLPIK-UHFFFAOYSA-N
XLogP1.41
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 51.41
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,4-dichlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-(3,4-dichlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid (CID 10521423) is 2-[3-[2-(3,4-dichlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(3,4-dichlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(3,4-dichlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid is O=C(O)CN1C(=O)C(=O)N(CCc2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of 2-[3-[2-(3,4-dichlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The InChIKey is CQKCKPJRKPLPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O5/c14-8-2-1-7(5-9(8)15)3-4-16-11(20)12(21)17(13(16)22)6-10(18)19/h1-2,5H,3-4,6H2,(H,18,19).
What are the key properties of 2-[3-[2-(3,4-dichlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
2-[3-[2-(3,4-dichlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid has a molecular weight of 345.14 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,4-dichlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 10521423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).