2-[2-bromo-6-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-iodophenoxy]acetic acid

C12H8BrIN2O5 — CID 21216101

IUPAC2-[2-bromo-6-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-iodophenoxy]acetic acid
SMILESO=C(O)COc1c(Br)cc(I)cc1/C=C1\NC(=O)NC1=O
InChIInChI=1S/C12H8BrIN2O5/c13-7-3-6(14)1-5(10(7)21-4-9(17)18)2-8-11(19)16-12(20)15-8/h1-3H,4H2,(H,17,18)(H2,15,16,19,20)/b8-2-
InChIKeyHYXHRHAYDIJJEH-WAPJZHGLSA-N
MW467.01 g/mol
LogP1.70
Rot. Bonds4

About 2-[2-bromo-6-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-iodophenoxy]acetic acid

2-[2-bromo-6-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-iodophenoxy]acetic acid (PubChem CID 21216101) has the molecular formula C12H8BrIN2O5 and a molecular weight of 467.01 g/mol. Its IUPAC name is 2-[2-bromo-6-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-iodophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-iodophenoxy]acetic acid
PubChem CID21216101
Molecular FormulaC12H8BrIN2O5
Molecular Weight467.01 g/mol
Exact Mass465.87
IUPAC Name2-[2-bromo-6-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-iodophenoxy]acetic acid
SMILESO=C(O)COc1c(Br)cc(I)cc1/C=C1\NC(=O)NC1=O
InChIInChI=1S/C12H8BrIN2O5/c13-7-3-6(14)1-5(10(7)21-4-9(17)18)2-8-11(19)16-12(20)15-8/h1-3H,4H2,(H,17,18)(H2,15,16,19,20)/b8-2-
InChIKeyHYXHRHAYDIJJEH-WAPJZHGLSA-N
XLogP1.70
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-bromo-2-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 697019
2-[2-bromo-6-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-4-iodophenoxy]acetic acid
CID 126077045
2-[2,6-dichloro-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 2913129
2-[2-bromo-4-iodo-6-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126102594
2-[2-bromo-4-iodo-6-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126248177
2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 50871454
ethyl 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate
CID 6163934
2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 50871453
2-[2-bromo-6-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-4-iodophenoxy]acetic acid
CID 126195004
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 124646332
2-(2-bromo-4-formyl-6-iodophenoxy)acetic acid
CID 4763787
2-[2-bromo-4-iodo-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 6512513

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-iodophenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-6-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-iodophenoxy]acetic acid (CID 21216101) is 2-[2-bromo-6-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-iodophenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-iodophenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-6-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-iodophenoxy]acetic acid is O=C(O)COc1c(Br)cc(I)cc1/C=C1\NC(=O)NC1=O.
What is the InChIKey of 2-[2-bromo-6-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-iodophenoxy]acetic acid?
The InChIKey is HYXHRHAYDIJJEH-WAPJZHGLSA-N. The full InChI is InChI=1S/C12H8BrIN2O5/c13-7-3-6(14)1-5(10(7)21-4-9(17)18)2-8-11(19)16-12(20)15-8/h1-3H,4H2,(H,17,18)(H2,15,16,19,20)/b8-2-.
What are the key properties of 2-[2-bromo-6-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-iodophenoxy]acetic acid?
2-[2-bromo-6-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-iodophenoxy]acetic acid has a molecular weight of 467.01 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-iodophenoxy]acetic acid is sourced from PubChem (CID 21216101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).