5-amino-4-(4-bromophenyl)-3-but-3-yn-2-yl-4H-imidazol-2-one

C13H12BrN3O — CID 114420765

IUPAC5-amino-4-(4-bromophenyl)-3-but-3-yn-2-yl-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1ccc(Br)cc1
InChIInChI=1S/C13H12BrN3O/c1-3-8(2)17-11(12(15)16-13(17)18)9-4-6-10(14)7-5-9/h1,4-8,11H,2H3,(H2,15,16,18)
InChIKeyZKQTXJLCVZAZDU-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.30
Rot. Bonds2

About 5-amino-4-(4-bromophenyl)-3-but-3-yn-2-yl-4H-imidazol-2-one

5-amino-4-(4-bromophenyl)-3-but-3-yn-2-yl-4H-imidazol-2-one (PubChem CID 114420765) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 5-amino-4-(4-bromophenyl)-3-but-3-yn-2-yl-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-4-(4-bromophenyl)-3-but-3-yn-2-yl-4H-imidazol-2-one
PubChem CID114420765
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name5-amino-4-(4-bromophenyl)-3-but-3-yn-2-yl-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1ccc(Br)cc1
InChIInChI=1S/C13H12BrN3O/c1-3-8(2)17-11(12(15)16-13(17)18)9-4-6-10(14)7-5-9/h1,4-8,11H,2H3,(H2,15,16,18)
InChIKeyZKQTXJLCVZAZDU-UHFFFAOYSA-N
XLogP2.30
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-but-3-yn-2-yl-4-(2,3-dichlorophenyl)-4H-imidazol-2-one
CID 114420721
5-amino-3-but-3-yn-2-yl-4-(2-methoxyphenyl)-4H-imidazol-2-one
CID 114420923
5-amino-3-but-3-yn-2-yl-4-(1,5-dimethylpyrazol-4-yl)-4H-imidazol-2-one
CID 114420822
5-amino-4-(4-fluorophenyl)-3-propan-2-yl-4H-imidazol-2-one
CID 79967494
5-amino-3-but-3-yn-2-yl-4-[2-(difluoromethoxy)phenyl]-4H-imidazol-2-one
CID 114420658
5-amino-3-but-3-yn-2-yl-4-(2-chloro-6-methoxyphenyl)-4H-imidazol-2-one
CID 114420821
5-amino-3-propan-2-yl-4-(4-propan-2-yloxyphenyl)-4H-imidazol-2-one
CID 79967942
5-amino-3-but-3-yn-2-yl-4-(2-phenylpropyl)-4H-imidazol-2-one
CID 114420826
5-amino-4-(3-methoxyphenyl)-3-propan-2-yl-4H-imidazol-2-one
CID 79967392
5-amino-4-(3-methylphenyl)-3-propan-2-yl-4H-imidazol-2-one
CID 79967121
5-amino-3-propan-2-yl-4-(3-propan-2-yloxyphenyl)-4H-imidazol-2-one
CID 79967024
5-amino-4-(4-ethylphenyl)-3-prop-2-ynyl-4H-imidazol-2-one
CID 79967439

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(4-bromophenyl)-3-but-3-yn-2-yl-4H-imidazol-2-one?
The IUPAC name of 5-amino-4-(4-bromophenyl)-3-but-3-yn-2-yl-4H-imidazol-2-one (CID 114420765) is 5-amino-4-(4-bromophenyl)-3-but-3-yn-2-yl-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-4-(4-bromophenyl)-3-but-3-yn-2-yl-4H-imidazol-2-one?
The canonical SMILES for 5-amino-4-(4-bromophenyl)-3-but-3-yn-2-yl-4H-imidazol-2-one is C#CC(C)N1C(=O)N=C(N)C1c1ccc(Br)cc1.
What is the InChIKey of 5-amino-4-(4-bromophenyl)-3-but-3-yn-2-yl-4H-imidazol-2-one?
The InChIKey is ZKQTXJLCVZAZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c1-3-8(2)17-11(12(15)16-13(17)18)9-4-6-10(14)7-5-9/h1,4-8,11H,2H3,(H2,15,16,18).
What are the key properties of 5-amino-4-(4-bromophenyl)-3-but-3-yn-2-yl-4H-imidazol-2-one?
5-amino-4-(4-bromophenyl)-3-but-3-yn-2-yl-4H-imidazol-2-one has a molecular weight of 306.16 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(4-bromophenyl)-3-but-3-yn-2-yl-4H-imidazol-2-one is sourced from PubChem (CID 114420765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).