methyl 5-(2-methoxy-2-oxoacetyl)-1H-imidazole-2-carboxylate

C8H8N2O5 — CID 134910290

IUPACmethyl 5-(2-methoxy-2-oxoacetyl)-1H-imidazole-2-carboxylate
SMILESCOC(=O)C(=O)c1cnc(C(=O)OC)[nH]1
InChIInChI=1S/C8H8N2O5/c1-14-7(12)5(11)4-3-9-6(10-4)8(13)15-2/h3H,1-2H3,(H,9,10)
InChIKeyYHPKECOBHDHTLD-UHFFFAOYSA-N
MW212.16 g/mol
LogP-0.45
Rot. Bonds3

About methyl 5-(2-methoxy-2-oxoacetyl)-1H-imidazole-2-carboxylate

methyl 5-(2-methoxy-2-oxoacetyl)-1H-imidazole-2-carboxylate (PubChem CID 134910290) has the molecular formula C8H8N2O5 and a molecular weight of 212.16 g/mol. Its IUPAC name is methyl 5-(2-methoxy-2-oxoacetyl)-1H-imidazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methoxy-2-oxoacetyl)-1H-imidazole-2-carboxylate
PubChem CID134910290
Molecular FormulaC8H8N2O5
Molecular Weight212.16 g/mol
Exact Mass212.04
IUPAC Namemethyl 5-(2-methoxy-2-oxoacetyl)-1H-imidazole-2-carboxylate
SMILESCOC(=O)C(=O)c1cnc(C(=O)OC)[nH]1
InChIInChI=1S/C8H8N2O5/c1-14-7(12)5(11)4-3-9-6(10-4)8(13)15-2/h3H,1-2H3,(H,9,10)
InChIKeyYHPKECOBHDHTLD-UHFFFAOYSA-N
XLogP-0.45
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate
CID 44718745
methyl 5-cyano-1H-imidazole-2-carboxylate
CID 55253764
methyl 2-(1H-imidazol-5-yl)-2-oxoacetate
CID 131591777
methyl 5-(2,3,5,6-tetramethylphenyl)-1H-imidazole-2-carboxylate
CID 116880350
2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazole-5-carboxylic acid
CID 23502132
methyl 5-(1H-pyrrol-3-yl)-1H-imidazole-2-carboxylate
CID 116880364
methyl 2-(1-amino-2-methylpropyl)-1H-imidazole-5-carboxylate
CID 18934649
methyl 5-(5-chloro-2-fluorophenyl)-1H-imidazole-2-carboxylate
CID 116880373
methyl 2-quinolin-8-yl-1H-imidazole-5-carboxylate
CID 63967860
methyl 2-(2,2-dimethylpropyl)-1H-imidazole-5-carboxylate
CID 63891750
methyl 2-pyrimidin-4-yl-1H-imidazole-5-carboxylate
CID 63989948
methyl 2-(5-bromo-2-pyridinyl)-1H-imidazole-5-carboxylate
CID 91048260

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methoxy-2-oxoacetyl)-1H-imidazole-2-carboxylate?
The IUPAC name of methyl 5-(2-methoxy-2-oxoacetyl)-1H-imidazole-2-carboxylate (CID 134910290) is methyl 5-(2-methoxy-2-oxoacetyl)-1H-imidazole-2-carboxylate.
What is the SMILES notation for methyl 5-(2-methoxy-2-oxoacetyl)-1H-imidazole-2-carboxylate?
The canonical SMILES for methyl 5-(2-methoxy-2-oxoacetyl)-1H-imidazole-2-carboxylate is COC(=O)C(=O)c1cnc(C(=O)OC)[nH]1.
What is the InChIKey of methyl 5-(2-methoxy-2-oxoacetyl)-1H-imidazole-2-carboxylate?
The InChIKey is YHPKECOBHDHTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O5/c1-14-7(12)5(11)4-3-9-6(10-4)8(13)15-2/h3H,1-2H3,(H,9,10).
What are the key properties of methyl 5-(2-methoxy-2-oxoacetyl)-1H-imidazole-2-carboxylate?
methyl 5-(2-methoxy-2-oxoacetyl)-1H-imidazole-2-carboxylate has a molecular weight of 212.16 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methoxy-2-oxoacetyl)-1H-imidazole-2-carboxylate is sourced from PubChem (CID 134910290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).