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

C13H11ClN2O5 — CID 10495204

IUPAC2-[3-[2-(2-chlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(CCc2ccccc2Cl)C1=O
InChIInChI=1S/C13H11ClN2O5/c14-9-4-2-1-3-8(9)5-6-15-11(19)12(20)16(13(15)21)7-10(17)18/h1-4H,5-7H2,(H,17,18)
InChIKeyCYUKKZZEQCMUSS-UHFFFAOYSA-N
MW310.69 g/mol
LogP0.76
Rot. Bonds5

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

2-[3-[2-(2-chlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid (PubChem CID 10495204) has the molecular formula C13H11ClN2O5 and a molecular weight of 310.69 g/mol. Its IUPAC name is 2-[3-[2-(2-chlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(2-chlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
PubChem CID10495204
Molecular FormulaC13H11ClN2O5
Molecular Weight310.69 g/mol
Exact Mass310.04
IUPAC Name2-[3-[2-(2-chlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(CCc2ccccc2Cl)C1=O
InChIInChI=1S/C13H11ClN2O5/c14-9-4-2-1-3-8(9)5-6-15-11(19)12(20)16(13(15)21)7-10(17)18/h1-4H,5-7H2,(H,17,18)
InChIKeyCYUKKZZEQCMUSS-UHFFFAOYSA-N
XLogP0.76
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.69
LogP ≤ 50.76
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-(2-chlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-(2-chlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid (CID 10495204) is 2-[3-[2-(2-chlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(2-chlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(2-chlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid is O=C(O)CN1C(=O)C(=O)N(CCc2ccccc2Cl)C1=O.
What is the InChIKey of 2-[3-[2-(2-chlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The InChIKey is CYUKKZZEQCMUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O5/c14-9-4-2-1-3-8(9)5-6-15-11(19)12(20)16(13(15)21)7-10(17)18/h1-4H,5-7H2,(H,17,18).
What are the key properties of 2-[3-[2-(2-chlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
2-[3-[2-(2-chlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid has a molecular weight of 310.69 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-chlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 10495204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).