2-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid

C12H8ClFN2O5 — CID 2767599

IUPAC2-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(Cc2c(F)cccc2Cl)C1=O
InChIInChI=1S/C12H8ClFN2O5/c13-7-2-1-3-8(14)6(7)4-15-10(19)11(20)16(12(15)21)5-9(17)18/h1-3H,4-5H2,(H,17,18)
InChIKeyOLCOMWSHMRXIMF-UHFFFAOYSA-N
MW314.66 g/mol
LogP0.85
Rot. Bonds4

About 2-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid

2-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid (PubChem CID 2767599) has the molecular formula C12H8ClFN2O5 and a molecular weight of 314.66 g/mol. Its IUPAC name is 2-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
PubChem CID2767599
Molecular FormulaC12H8ClFN2O5
Molecular Weight314.66 g/mol
Exact Mass314.01
IUPAC Name2-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(Cc2c(F)cccc2Cl)C1=O
InChIInChI=1S/C12H8ClFN2O5/c13-7-2-1-3-8(14)6(7)4-15-10(19)11(20)16(12(15)21)5-9(17)18/h1-3H,4-5H2,(H,17,18)
InChIKeyOLCOMWSHMRXIMF-UHFFFAOYSA-N
XLogP0.85
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.66
LogP ≤ 50.85
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-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid (CID 2767599) is 2-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid is O=C(O)CN1C(=O)C(=O)N(Cc2c(F)cccc2Cl)C1=O.
What is the InChIKey of 2-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The InChIKey is OLCOMWSHMRXIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2O5/c13-7-2-1-3-8(14)6(7)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-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
2-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid has a molecular weight of 314.66 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 2767599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).