2-[4-bromo-2-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid

C12H9BrN2O5 — CID 697019

IUPAC2-[4-bromo-2-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1/C=C1\NC(=O)NC1=O
InChIInChI=1S/C12H9BrN2O5/c13-7-1-2-9(20-5-10(16)17)6(3-7)4-8-11(18)15-12(19)14-8/h1-4H,5H2,(H,16,17)(H2,14,15,18,19)/b8-4-
InChIKeyUZGKDOMHCZISBA-YWEYNIOJSA-N
MW341.12 g/mol
LogP1.09
Rot. Bonds4

About 2-[4-bromo-2-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid

2-[4-bromo-2-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid (PubChem CID 697019) has the molecular formula C12H9BrN2O5 and a molecular weight of 341.12 g/mol. Its IUPAC name is 2-[4-bromo-2-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
PubChem CID697019
Molecular FormulaC12H9BrN2O5
Molecular Weight341.12 g/mol
Exact Mass339.97
IUPAC Name2-[4-bromo-2-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1/C=C1\NC(=O)NC1=O
InChIInChI=1S/C12H9BrN2O5/c13-7-1-2-9(20-5-10(16)17)6(3-7)4-8-11(18)15-12(19)14-8/h1-4H,5H2,(H,16,17)(H2,14,15,18,19)/b8-4-
InChIKeyUZGKDOMHCZISBA-YWEYNIOJSA-N
XLogP1.09
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2940231
2-[2-bromo-6-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-iodophenoxy]acetic acid
CID 21216101
2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 2301043
2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126050456
2-[4-bromo-2-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 6184632
2-[4-bromo-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 1335433
2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1368305
(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 92976724
2-[4-bromo-2-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 3599062
2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126056580
(5Z)-5-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 46498489
2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126265932

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid (CID 697019) is 2-[4-bromo-2-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid is O=C(O)COc1ccc(Br)cc1/C=C1\NC(=O)NC1=O.
What is the InChIKey of 2-[4-bromo-2-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is UZGKDOMHCZISBA-YWEYNIOJSA-N. The full InChI is InChI=1S/C12H9BrN2O5/c13-7-1-2-9(20-5-10(16)17)6(3-7)4-8-11(18)15-12(19)14-8/h1-4H,5H2,(H,16,17)(H2,14,15,18,19)/b8-4-.
What are the key properties of 2-[4-bromo-2-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
2-[4-bromo-2-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 341.12 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 697019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).