methyl 5-amino-3-but-3-yn-2-yl-2-oxo-4H-imidazole-4-carboxylate

C9H11N3O3 — CID 114420902

IUPACmethyl 5-amino-3-but-3-yn-2-yl-2-oxo-4H-imidazole-4-carboxylate
SMILESC#CC(C)N1C(=O)N=C(N)C1C(=O)OC
InChIInChI=1S/C9H11N3O3/c1-4-5(2)12-6(8(13)15-3)7(10)11-9(12)14/h1,5-6H,2-3H3,(H2,10,11,14)
InChIKeyGOPWYKZPADOOJB-UHFFFAOYSA-N
MW209.20 g/mol
LogP-0.66
Rot. Bonds2

About methyl 5-amino-3-but-3-yn-2-yl-2-oxo-4H-imidazole-4-carboxylate

methyl 5-amino-3-but-3-yn-2-yl-2-oxo-4H-imidazole-4-carboxylate (PubChem CID 114420902) has the molecular formula C9H11N3O3 and a molecular weight of 209.20 g/mol. Its IUPAC name is methyl 5-amino-3-but-3-yn-2-yl-2-oxo-4H-imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3-but-3-yn-2-yl-2-oxo-4H-imidazole-4-carboxylate
PubChem CID114420902
Molecular FormulaC9H11N3O3
Molecular Weight209.20 g/mol
Exact Mass209.08
IUPAC Namemethyl 5-amino-3-but-3-yn-2-yl-2-oxo-4H-imidazole-4-carboxylate
SMILESC#CC(C)N1C(=O)N=C(N)C1C(=O)OC
InChIInChI=1S/C9H11N3O3/c1-4-5(2)12-6(8(13)15-3)7(10)11-9(12)14/h1,5-6H,2-3H3,(H2,10,11,14)
InChIKeyGOPWYKZPADOOJB-UHFFFAOYSA-N
XLogP-0.66
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-but-3-yn-2-yl-2-oxo-4H-imidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-3-but-3-yn-2-yl-2-oxo-4H-imidazole-4-carboxylate (CID 114420902) is methyl 5-amino-3-but-3-yn-2-yl-2-oxo-4H-imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-3-but-3-yn-2-yl-2-oxo-4H-imidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-3-but-3-yn-2-yl-2-oxo-4H-imidazole-4-carboxylate is C#CC(C)N1C(=O)N=C(N)C1C(=O)OC.
What is the InChIKey of methyl 5-amino-3-but-3-yn-2-yl-2-oxo-4H-imidazole-4-carboxylate?
The InChIKey is GOPWYKZPADOOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-4-5(2)12-6(8(13)15-3)7(10)11-9(12)14/h1,5-6H,2-3H3,(H2,10,11,14).
What are the key properties of methyl 5-amino-3-but-3-yn-2-yl-2-oxo-4H-imidazole-4-carboxylate?
methyl 5-amino-3-but-3-yn-2-yl-2-oxo-4H-imidazole-4-carboxylate has a molecular weight of 209.20 g/mol, XLogP of -0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-but-3-yn-2-yl-2-oxo-4H-imidazole-4-carboxylate is sourced from PubChem (CID 114420902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).