(5Z)-5-[(2-difluoroboranyl-4-iodophenyl)methylidene]-2,3-dimethylimidazol-4-one

C12H10BF2IN2O — CID 133065085

IUPAC(5Z)-5-[(2-difluoroboranyl-4-iodophenyl)methylidene]-2,3-dimethylimidazol-4-one
SMILESCC1=N/C(=C\c2ccc(I)cc2B(F)F)C(=O)N1C
InChIInChI=1S/C12H10BF2IN2O/c1-7-17-11(12(19)18(7)2)5-8-3-4-9(16)6-10(8)13(14)15/h3-6H,1-2H3/b11-5-
InChIKeyBQGNYXTXHYXRQL-WZUFQYTHSA-N
MW373.94 g/mol
LogP2.16
Rot. Bonds2

About (5Z)-5-[(2-difluoroboranyl-4-iodophenyl)methylidene]-2,3-dimethylimidazol-4-one

(5Z)-5-[(2-difluoroboranyl-4-iodophenyl)methylidene]-2,3-dimethylimidazol-4-one (PubChem CID 133065085) has the molecular formula C12H10BF2IN2O and a molecular weight of 373.94 g/mol. Its IUPAC name is (5Z)-5-[(2-difluoroboranyl-4-iodophenyl)methylidene]-2,3-dimethylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-difluoroboranyl-4-iodophenyl)methylidene]-2,3-dimethylimidazol-4-one
PubChem CID133065085
Molecular FormulaC12H10BF2IN2O
Molecular Weight373.94 g/mol
Exact Mass373.99
IUPAC Name(5Z)-5-[(2-difluoroboranyl-4-iodophenyl)methylidene]-2,3-dimethylimidazol-4-one
SMILESCC1=N/C(=C\c2ccc(I)cc2B(F)F)C(=O)N1C
InChIInChI=1S/C12H10BF2IN2O/c1-7-17-11(12(19)18(7)2)5-8-3-4-9(16)6-10(8)13(14)15/h3-6H,1-2H3/b11-5-
InChIKeyBQGNYXTXHYXRQL-WZUFQYTHSA-N
XLogP2.16
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.94
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-difluoroboranyl-4-iodophenyl)methylidene]-2,3-dimethylimidazol-4-one?
The IUPAC name of (5Z)-5-[(2-difluoroboranyl-4-iodophenyl)methylidene]-2,3-dimethylimidazol-4-one (CID 133065085) is (5Z)-5-[(2-difluoroboranyl-4-iodophenyl)methylidene]-2,3-dimethylimidazol-4-one.
What is the SMILES notation for (5Z)-5-[(2-difluoroboranyl-4-iodophenyl)methylidene]-2,3-dimethylimidazol-4-one?
The canonical SMILES for (5Z)-5-[(2-difluoroboranyl-4-iodophenyl)methylidene]-2,3-dimethylimidazol-4-one is CC1=N/C(=C\c2ccc(I)cc2B(F)F)C(=O)N1C.
What is the InChIKey of (5Z)-5-[(2-difluoroboranyl-4-iodophenyl)methylidene]-2,3-dimethylimidazol-4-one?
The InChIKey is BQGNYXTXHYXRQL-WZUFQYTHSA-N. The full InChI is InChI=1S/C12H10BF2IN2O/c1-7-17-11(12(19)18(7)2)5-8-3-4-9(16)6-10(8)13(14)15/h3-6H,1-2H3/b11-5-.
What are the key properties of (5Z)-5-[(2-difluoroboranyl-4-iodophenyl)methylidene]-2,3-dimethylimidazol-4-one?
(5Z)-5-[(2-difluoroboranyl-4-iodophenyl)methylidene]-2,3-dimethylimidazol-4-one has a molecular weight of 373.94 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-difluoroboranyl-4-iodophenyl)methylidene]-2,3-dimethylimidazol-4-one is sourced from PubChem (CID 133065085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).