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

C13H10Cl2N2O5 — CID 171348507

IUPAC2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1C(=O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C13H10Cl2N2O5/c1-6(12(20)21)17-11(19)10(18)16(13(17)22)5-7-2-3-8(14)9(15)4-7/h2-4,6H,5H2,1H3,(H,20,21)
InChIKeyQQTFIBZAISRGKD-UHFFFAOYSA-N
MW345.14 g/mol
LogP1.76
Rot. Bonds4

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

2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]propanoic acid (PubChem CID 171348507) has the molecular formula C13H10Cl2N2O5 and a molecular weight of 345.14 g/mol. Its IUPAC name is 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]propanoic acid
PubChem CID171348507
Molecular FormulaC13H10Cl2N2O5
Molecular Weight345.14 g/mol
Exact Mass344.00
IUPAC Name2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1C(=O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C13H10Cl2N2O5/c1-6(12(20)21)17-11(19)10(18)16(13(17)22)5-7-2-3-8(14)9(15)4-7/h2-4,6H,5H2,1H3,(H,20,21)
InChIKeyQQTFIBZAISRGKD-UHFFFAOYSA-N
XLogP1.76
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 51.76
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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Related Compounds

2-[3-(2,4-Dichlorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid
CID 2767613
3-[(3,4-Dichlorophenyl)methyl]-2,4,5-trioxo-1-imidazolidineacetic acid
CID 3843961
2-[3-(2-Chloro-6-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid
CID 2767599
[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-(3,4-Dichlorophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 10521423
Ethyl 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
CID 10592102
2-[3-[(4-Chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 10661670
2-[3-[(4-Chlorophenyl)methyl]-2-oxoimidazolidin-1-yl]acetic acid
CID 3336636
2-[3-[(3,4-Dichlorophenyl)methyl]-4,5-dimethyl-2,6-dioxopyrimidin-1-yl]acetic acid
CID 15084539
2-[3-[(3,4-Dichlorophenyl)methyl]-5-methyl-2,6-dioxo-4-phenylpyrimidin-1-yl]acetic acid
CID 15084563

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]propanoic acid?
The IUPAC name of 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]propanoic acid (CID 171348507) is 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]propanoic acid.
What is the SMILES notation for 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]propanoic acid?
The canonical SMILES for 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]propanoic acid is CC(C(=O)O)N1C(=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]propanoic acid?
The InChIKey is QQTFIBZAISRGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O5/c1-6(12(20)21)17-11(19)10(18)16(13(17)22)5-7-2-3-8(14)9(15)4-7/h2-4,6H,5H2,1H3,(H,20,21).
What are the key properties of 2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]propanoic acid?
2-[3-[(3,4-dichlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]propanoic acid has a molecular weight of 345.14 g/mol, XLogP of 1.76, 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]propanoic acid is sourced from PubChem (CID 171348507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).