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

C13H11Cl2N3O — CID 114420721

IUPAC5-amino-3-but-3-yn-2-yl-4-(2,3-dichlorophenyl)-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C13H11Cl2N3O/c1-3-7(2)18-11(12(16)17-13(18)19)8-5-4-6-9(14)10(8)15/h1,4-7,11H,2H3,(H2,16,17,19)
InChIKeyOPUMZLKXDIXFSP-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.85
Rot. Bonds2

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

5-amino-3-but-3-yn-2-yl-4-(2,3-dichlorophenyl)-4H-imidazol-2-one (PubChem CID 114420721) has the molecular formula C13H11Cl2N3O and a molecular weight of 296.16 g/mol. Its IUPAC name is 5-amino-3-but-3-yn-2-yl-4-(2,3-dichlorophenyl)-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-3-but-3-yn-2-yl-4-(2,3-dichlorophenyl)-4H-imidazol-2-one
PubChem CID114420721
Molecular FormulaC13H11Cl2N3O
Molecular Weight296.16 g/mol
Exact Mass295.03
IUPAC Name5-amino-3-but-3-yn-2-yl-4-(2,3-dichlorophenyl)-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C13H11Cl2N3O/c1-3-7(2)18-11(12(16)17-13(18)19)8-5-4-6-9(14)10(8)15/h1,4-7,11H,2H3,(H2,16,17,19)
InChIKeyOPUMZLKXDIXFSP-UHFFFAOYSA-N
XLogP2.85
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.85
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-(3-chlorophenyl)-4H-imidazol-2-one
CID 114420954
5-amino-3-but-3-yn-2-yl-4-(2-chloro-6-methoxyphenyl)-4H-imidazol-2-one
CID 114420821
5-amino-3-but-3-yn-2-yl-4-[2-(difluoromethoxy)phenyl]-4H-imidazol-2-one
CID 114420658
5-amino-4-(4-bromophenyl)-3-but-3-yn-2-yl-4H-imidazol-2-one
CID 114420765
5-amino-3-but-3-yn-2-yl-4-(1,5-dimethylpyrazol-4-yl)-4H-imidazol-2-one
CID 114420822
5-amino-3-but-3-yn-2-yl-4-(2-phenylpropyl)-4H-imidazol-2-one
CID 114420826
5-amino-4-(2-chlorophenyl)-3-(cyclopropylmethyl)-4H-imidazol-2-one
CID 79967632
5-amino-4-(4-fluorophenyl)-3-propan-2-yl-4H-imidazol-2-one
CID 79967494
5-amino-4-(2,5-dimethoxyphenyl)-3-propan-2-yl-4H-imidazol-2-one
CID 79967027
5-amino-3-ethyl-4-naphthalen-1-yl-4H-imidazol-2-one
CID 79961258
5-cyano-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxylic acid
CID 91297046
5-amino-4-(2,3-dimethoxyphenyl)-3-methyl-4H-imidazol-2-one
CID 79959271

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-but-3-yn-2-yl-4-(2,3-dichlorophenyl)-4H-imidazol-2-one?
The IUPAC name of 5-amino-3-but-3-yn-2-yl-4-(2,3-dichlorophenyl)-4H-imidazol-2-one (CID 114420721) is 5-amino-3-but-3-yn-2-yl-4-(2,3-dichlorophenyl)-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-3-but-3-yn-2-yl-4-(2,3-dichlorophenyl)-4H-imidazol-2-one?
The canonical SMILES for 5-amino-3-but-3-yn-2-yl-4-(2,3-dichlorophenyl)-4H-imidazol-2-one is C#CC(C)N1C(=O)N=C(N)C1c1cccc(Cl)c1Cl.
What is the InChIKey of 5-amino-3-but-3-yn-2-yl-4-(2,3-dichlorophenyl)-4H-imidazol-2-one?
The InChIKey is OPUMZLKXDIXFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O/c1-3-7(2)18-11(12(16)17-13(18)19)8-5-4-6-9(14)10(8)15/h1,4-7,11H,2H3,(H2,16,17,19).
What are the key properties of 5-amino-3-but-3-yn-2-yl-4-(2,3-dichlorophenyl)-4H-imidazol-2-one?
5-amino-3-but-3-yn-2-yl-4-(2,3-dichlorophenyl)-4H-imidazol-2-one has a molecular weight of 296.16 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-but-3-yn-2-yl-4-(2,3-dichlorophenyl)-4H-imidazol-2-one is sourced from PubChem (CID 114420721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).