2-[(4E)-4-[(4-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid

C12H9BrN2O4 — CID 124664677

IUPAC2-[(4E)-4-[(4-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)N/C(=C/c2ccc(Br)cc2)C1=O
InChIInChI=1S/C12H9BrN2O4/c13-8-3-1-7(2-4-8)5-9-11(18)15(6-10(16)17)12(19)14-9/h1-5H,6H2,(H,14,19)(H,16,17)/b9-5+
InChIKeyAJIVIFCWPNRKTI-WEVVVXLNSA-N
MW325.12 g/mol
LogP1.43
Rot. Bonds3

About 2-[(4E)-4-[(4-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid

2-[(4E)-4-[(4-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid (PubChem CID 124664677) has the molecular formula C12H9BrN2O4 and a molecular weight of 325.12 g/mol. Its IUPAC name is 2-[(4E)-4-[(4-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4E)-4-[(4-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
PubChem CID124664677
Molecular FormulaC12H9BrN2O4
Molecular Weight325.12 g/mol
Exact Mass323.97
IUPAC Name2-[(4E)-4-[(4-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)N/C(=C/c2ccc(Br)cc2)C1=O
InChIInChI=1S/C12H9BrN2O4/c13-8-3-1-7(2-4-8)5-9-11(18)15(6-10(16)17)12(19)14-9/h1-5H,6H2,(H,14,19)(H,16,17)/b9-5+
InChIKeyAJIVIFCWPNRKTI-WEVVVXLNSA-N
XLogP1.43
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-[(4-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 78415108
2-[4-[(4-cyanophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 54409679
3-[(4-bromophenyl)methyl]-5-[(4-bromophenyl)methylidene]imidazolidine-2,4-dione
CID 3656604
2-[(4E)-4-[(2-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 124661169
2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 6491916
2-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 6491963
(5E)-5-benzylidene-3-phenacylimidazolidine-2,4-dione
CID 177488195
4-[(E)-[1-(carboxylatomethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
CID 7457869
methyl 4-[(E)-[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
CID 6375905
3-[(4-bromophenyl)methyl]-5-[(4-tert-butylphenyl)methylidene]imidazolidine-2,4-dione
CID 6620738
5-[(4-methoxyphenyl)methylidene]-3-(2-oxopropyl)imidazolidine-2,4-dione
CID 139624764
2-[(4Z)-4-[(4-chlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 19256098

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[(4-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[(4E)-4-[(4-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid (CID 124664677) is 2-[(4E)-4-[(4-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(4E)-4-[(4-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(4E)-4-[(4-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid is O=C(O)CN1C(=O)N/C(=C/c2ccc(Br)cc2)C1=O.
What is the InChIKey of 2-[(4E)-4-[(4-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid?
The InChIKey is AJIVIFCWPNRKTI-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H9BrN2O4/c13-8-3-1-7(2-4-8)5-9-11(18)15(6-10(16)17)12(19)14-9/h1-5H,6H2,(H,14,19)(H,16,17)/b9-5+.
What are the key properties of 2-[(4E)-4-[(4-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid?
2-[(4E)-4-[(4-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid has a molecular weight of 325.12 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-[(4-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 124664677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).