methyl 5-amino-2-oxo-3-prop-2-ynyl-4H-imidazole-4-carboxylate

C8H9N3O3 — CID 79967993

IUPACmethyl 5-amino-2-oxo-3-prop-2-ynyl-4H-imidazole-4-carboxylate
SMILESC#CCN1C(=O)N=C(N)C1C(=O)OC
InChIInChI=1S/C8H9N3O3/c1-3-4-11-5(7(12)14-2)6(9)10-8(11)13/h1,5H,4H2,2H3,(H2,9,10,13)
InChIKeyUUNMYMUQVVHUSH-UHFFFAOYSA-N
MW195.18 g/mol
LogP-1.05
Rot. Bonds2

About methyl 5-amino-2-oxo-3-prop-2-ynyl-4H-imidazole-4-carboxylate

methyl 5-amino-2-oxo-3-prop-2-ynyl-4H-imidazole-4-carboxylate (PubChem CID 79967993) has the molecular formula C8H9N3O3 and a molecular weight of 195.18 g/mol. Its IUPAC name is methyl 5-amino-2-oxo-3-prop-2-ynyl-4H-imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-2-oxo-3-prop-2-ynyl-4H-imidazole-4-carboxylate
PubChem CID79967993
Molecular FormulaC8H9N3O3
Molecular Weight195.18 g/mol
Exact Mass195.06
IUPAC Namemethyl 5-amino-2-oxo-3-prop-2-ynyl-4H-imidazole-4-carboxylate
SMILESC#CCN1C(=O)N=C(N)C1C(=O)OC
InChIInChI=1S/C8H9N3O3/c1-3-4-11-5(7(12)14-2)6(9)10-8(11)13/h1,5H,4H2,2H3,(H2,9,10,13)
InChIKeyUUNMYMUQVVHUSH-UHFFFAOYSA-N
XLogP-1.05
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-3-methyl-2-oxo-4H-imidazole-4-carboxylate
CID 79959514
methyl 5-amino-3-(2-methylpropyl)-2-oxo-4H-imidazole-4-carboxylate
CID 79960504
methyl 5-amino-2-oxo-3-propyl-4H-imidazole-4-carboxylate
CID 79961604
methyl 5-amino-3-cyclopropyl-2-oxo-4H-imidazole-4-carboxylate
CID 79961932
Methyl 4-amino-2-oxo-1,5-dihydroimidazole-5-carboxylate
CID 79962292
methyl 5-amino-3-ethyl-2-oxo-4H-imidazole-4-carboxylate
CID 79966897
methyl 5-amino-3-(2-methoxyethyl)-2-oxo-4H-imidazole-4-carboxylate
CID 79967469
methyl 5-amino-2-oxo-3-propan-2-yl-4H-imidazole-4-carboxylate
CID 79967487
methyl 5-amino-2-oxo-3-prop-2-enyl-4H-imidazole-4-carboxylate
CID 79967602
methyl 5-amino-3-(cyclopropylmethyl)-2-oxo-4H-imidazole-4-carboxylate
CID 79985473
methyl 5-amino-3-but-3-yn-2-yl-2-oxo-4H-imidazole-4-carboxylate
CID 114420902
5-amino-4-(methoxymethyl)-3-prop-2-ynyl-4H-imidazol-2-one
CID 133636225

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-oxo-3-prop-2-ynyl-4H-imidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-2-oxo-3-prop-2-ynyl-4H-imidazole-4-carboxylate (CID 79967993) is methyl 5-amino-2-oxo-3-prop-2-ynyl-4H-imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-2-oxo-3-prop-2-ynyl-4H-imidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-2-oxo-3-prop-2-ynyl-4H-imidazole-4-carboxylate is C#CCN1C(=O)N=C(N)C1C(=O)OC.
What is the InChIKey of methyl 5-amino-2-oxo-3-prop-2-ynyl-4H-imidazole-4-carboxylate?
The InChIKey is UUNMYMUQVVHUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3/c1-3-4-11-5(7(12)14-2)6(9)10-8(11)13/h1,5H,4H2,2H3,(H2,9,10,13).
What are the key properties of methyl 5-amino-2-oxo-3-prop-2-ynyl-4H-imidazole-4-carboxylate?
methyl 5-amino-2-oxo-3-prop-2-ynyl-4H-imidazole-4-carboxylate has a molecular weight of 195.18 g/mol, XLogP of -1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-oxo-3-prop-2-ynyl-4H-imidazole-4-carboxylate is sourced from PubChem (CID 79967993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).