3-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione

C13H13BrFN3O2 — CID 42912678

IUPAC3-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
SMILESCCC1(C)NC(=O)N(/N=C/c2cc(Br)ccc2F)C1=O
InChIInChI=1S/C13H13BrFN3O2/c1-3-13(2)11(19)18(12(20)17-13)16-7-8-6-9(14)4-5-10(8)15/h4-7H,3H2,1-2H3,(H,17,20)/b16-7+
InChIKeyDOKSZCBAUVVNPF-FRKPEAEDSA-N
MW342.17 g/mol
LogP2.64
Rot. Bonds3

About 3-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione

3-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione (PubChem CID 42912678) has the molecular formula C13H13BrFN3O2 and a molecular weight of 342.17 g/mol. Its IUPAC name is 3-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
PubChem CID42912678
Molecular FormulaC13H13BrFN3O2
Molecular Weight342.17 g/mol
Exact Mass341.02
IUPAC Name3-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
SMILESCCC1(C)NC(=O)N(/N=C/c2cc(Br)ccc2F)C1=O
InChIInChI=1S/C13H13BrFN3O2/c1-3-13(2)11(19)18(12(20)17-13)16-7-8-6-9(14)4-5-10(8)15/h4-7H,3H2,1-2H3,(H,17,20)/b16-7+
InChIKeyDOKSZCBAUVVNPF-FRKPEAEDSA-N
XLogP2.64
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione (CID 42912678) is 3-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione is CCC1(C)NC(=O)N(/N=C/c2cc(Br)ccc2F)C1=O.
What is the InChIKey of 3-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione?
The InChIKey is DOKSZCBAUVVNPF-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H13BrFN3O2/c1-3-13(2)11(19)18(12(20)17-13)16-7-8-6-9(14)4-5-10(8)15/h4-7H,3H2,1-2H3,(H,17,20)/b16-7+.
What are the key properties of 3-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione?
3-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione has a molecular weight of 342.17 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 42912678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).