5-amino-4-(5-bromo-2-fluorophenyl)-3-prop-2-enyl-4H-imidazol-2-one

C12H11BrFN3O — CID 79967323

IUPAC5-amino-4-(5-bromo-2-fluorophenyl)-3-prop-2-enyl-4H-imidazol-2-one
SMILESC=CCN1C(=O)N=C(N)C1c1cc(Br)ccc1F
InChIInChI=1S/C12H11BrFN3O/c1-2-5-17-10(11(15)16-12(17)18)8-6-7(13)3-4-9(8)14/h2-4,6,10H,1,5H2,(H2,15,16,18)
InChIKeyRSTZPKZMFSKFNL-UHFFFAOYSA-N
MW312.14 g/mol
LogP2.61
Rot. Bonds3

About 5-amino-4-(5-bromo-2-fluorophenyl)-3-prop-2-enyl-4H-imidazol-2-one

5-amino-4-(5-bromo-2-fluorophenyl)-3-prop-2-enyl-4H-imidazol-2-one (PubChem CID 79967323) has the molecular formula C12H11BrFN3O and a molecular weight of 312.14 g/mol. Its IUPAC name is 5-amino-4-(5-bromo-2-fluorophenyl)-3-prop-2-enyl-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-4-(5-bromo-2-fluorophenyl)-3-prop-2-enyl-4H-imidazol-2-one
PubChem CID79967323
Molecular FormulaC12H11BrFN3O
Molecular Weight312.14 g/mol
Exact Mass311.01
IUPAC Name5-amino-4-(5-bromo-2-fluorophenyl)-3-prop-2-enyl-4H-imidazol-2-one
SMILESC=CCN1C(=O)N=C(N)C1c1cc(Br)ccc1F
InChIInChI=1S/C12H11BrFN3O/c1-2-5-17-10(11(15)16-12(17)18)8-6-7(13)3-4-9(8)14/h2-4,6,10H,1,5H2,(H2,15,16,18)
InChIKeyRSTZPKZMFSKFNL-UHFFFAOYSA-N
XLogP2.61
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(5-bromo-2-fluorophenyl)-3-prop-2-enyl-4H-imidazol-2-one?
The IUPAC name of 5-amino-4-(5-bromo-2-fluorophenyl)-3-prop-2-enyl-4H-imidazol-2-one (CID 79967323) is 5-amino-4-(5-bromo-2-fluorophenyl)-3-prop-2-enyl-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-4-(5-bromo-2-fluorophenyl)-3-prop-2-enyl-4H-imidazol-2-one?
The canonical SMILES for 5-amino-4-(5-bromo-2-fluorophenyl)-3-prop-2-enyl-4H-imidazol-2-one is C=CCN1C(=O)N=C(N)C1c1cc(Br)ccc1F.
What is the InChIKey of 5-amino-4-(5-bromo-2-fluorophenyl)-3-prop-2-enyl-4H-imidazol-2-one?
The InChIKey is RSTZPKZMFSKFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O/c1-2-5-17-10(11(15)16-12(17)18)8-6-7(13)3-4-9(8)14/h2-4,6,10H,1,5H2,(H2,15,16,18).
What are the key properties of 5-amino-4-(5-bromo-2-fluorophenyl)-3-prop-2-enyl-4H-imidazol-2-one?
5-amino-4-(5-bromo-2-fluorophenyl)-3-prop-2-enyl-4H-imidazol-2-one has a molecular weight of 312.14 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(5-bromo-2-fluorophenyl)-3-prop-2-enyl-4H-imidazol-2-one is sourced from PubChem (CID 79967323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).