2-[2-bromo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid

C13H11BrN2O5 — CID 126202027

IUPAC2-[2-bromo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
SMILESCN1C(=O)N/C(=C/c2ccc(OCC(=O)O)c(Br)c2)C1=O
InChIInChI=1S/C13H11BrN2O5/c1-16-12(19)9(15-13(16)20)5-7-2-3-10(8(14)4-7)21-6-11(17)18/h2-5H,6H2,1H3,(H,15,20)(H,17,18)/b9-5+
InChIKeyWAPMWBLAGXCDBP-WEVVVXLNSA-N
MW355.14 g/mol
LogP1.43
Rot. Bonds4

About 2-[2-bromo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid

2-[2-bromo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid (PubChem CID 126202027) has the molecular formula C13H11BrN2O5 and a molecular weight of 355.14 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
PubChem CID126202027
Molecular FormulaC13H11BrN2O5
Molecular Weight355.14 g/mol
Exact Mass353.99
IUPAC Name2-[2-bromo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
SMILESCN1C(=O)N/C(=C/c2ccc(OCC(=O)O)c(Br)c2)C1=O
InChIInChI=1S/C13H11BrN2O5/c1-16-12(19)9(15-13(16)20)5-7-2-3-10(8(14)4-7)21-6-11(17)18/h2-5H,6H2,1H3,(H,15,20)(H,17,18)/b9-5+
InChIKeyWAPMWBLAGXCDBP-WEVVVXLNSA-N
XLogP1.43
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 51.43
H-Bond Donors ≤ 52
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

2-[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2236202
(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione
CID 126194821
2-[2-bromo-4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 74017117
(5E)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-methylimidazolidine-2,4-dione
CID 19374978
2-[2-bromo-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 3433210
2-[2-bromo-4-[(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2235968
2-[4-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 5396079
2-[2-bromo-6-methoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126198864
2-[2-bromo-4-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2177902
(5E)-5-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylidene]-3-methylimidazolidine-2,4-dione
CID 126200953
2-[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126173692
2-[2-bromo-4-[(E)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126074130

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid (CID 126202027) is 2-[2-bromo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid is CN1C(=O)N/C(=C/c2ccc(OCC(=O)O)c(Br)c2)C1=O.
What is the InChIKey of 2-[2-bromo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is WAPMWBLAGXCDBP-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H11BrN2O5/c1-16-12(19)9(15-13(16)20)5-7-2-3-10(8(14)4-7)21-6-11(17)18/h2-5H,6H2,1H3,(H,15,20)(H,17,18)/b9-5+.
What are the key properties of 2-[2-bromo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
2-[2-bromo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 355.14 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 126202027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).