methyl 5-formyl-1-methylimidazole-4-carboxylate

C7H8N2O3 — CID 131481226

IUPACmethyl 5-formyl-1-methylimidazole-4-carboxylate
SMILESCOC(=O)c1ncn(C)c1C=O
InChIInChI=1S/C7H8N2O3/c1-9-4-8-6(5(9)3-10)7(11)12-2/h3-4H,1-2H3
InChIKeyHEUSOAKVBOWOAI-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.02
Rot. Bonds2

About methyl 5-formyl-1-methylimidazole-4-carboxylate

methyl 5-formyl-1-methylimidazole-4-carboxylate (PubChem CID 131481226) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is methyl 5-formyl-1-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-formyl-1-methylimidazole-4-carboxylate
PubChem CID131481226
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Namemethyl 5-formyl-1-methylimidazole-4-carboxylate
SMILESCOC(=O)c1ncn(C)c1C=O
InChIInChI=1S/C7H8N2O3/c1-9-4-8-6(5(9)3-10)7(11)12-2/h3-4H,1-2H3
InChIKeyHEUSOAKVBOWOAI-UHFFFAOYSA-N
XLogP0.02
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-formyl-1-methylimidazole-4-carboxylate?
The IUPAC name of methyl 5-formyl-1-methylimidazole-4-carboxylate (CID 131481226) is methyl 5-formyl-1-methylimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-formyl-1-methylimidazole-4-carboxylate?
The canonical SMILES for methyl 5-formyl-1-methylimidazole-4-carboxylate is COC(=O)c1ncn(C)c1C=O.
What is the InChIKey of methyl 5-formyl-1-methylimidazole-4-carboxylate?
The InChIKey is HEUSOAKVBOWOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c1-9-4-8-6(5(9)3-10)7(11)12-2/h3-4H,1-2H3.
What are the key properties of methyl 5-formyl-1-methylimidazole-4-carboxylate?
methyl 5-formyl-1-methylimidazole-4-carboxylate has a molecular weight of 168.15 g/mol, XLogP of 0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-formyl-1-methylimidazole-4-carboxylate is sourced from PubChem (CID 131481226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).