ethyl 5-formyl-1-phenylimidazole-2-carboxylate

C13H12N2O3 — CID 155801753

IUPACethyl 5-formyl-1-phenylimidazole-2-carboxylate
SMILESCCOC(=O)c1ncc(C=O)n1-c1ccccc1
InChIInChI=1S/C13H12N2O3/c1-2-18-13(17)12-14-8-11(9-16)15(12)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyOFBSGHXWJULKMD-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.86
Rot. Bonds4

About ethyl 5-formyl-1-phenylimidazole-2-carboxylate

ethyl 5-formyl-1-phenylimidazole-2-carboxylate (PubChem CID 155801753) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is ethyl 5-formyl-1-phenylimidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-formyl-1-phenylimidazole-2-carboxylate
PubChem CID155801753
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Nameethyl 5-formyl-1-phenylimidazole-2-carboxylate
SMILESCCOC(=O)c1ncc(C=O)n1-c1ccccc1
InChIInChI=1S/C13H12N2O3/c1-2-18-13(17)12-14-8-11(9-16)15(12)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyOFBSGHXWJULKMD-UHFFFAOYSA-N
XLogP1.86
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.86
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 ethyl 5-formyl-1-phenylimidazole-2-carboxylate?
The IUPAC name of ethyl 5-formyl-1-phenylimidazole-2-carboxylate (CID 155801753) is ethyl 5-formyl-1-phenylimidazole-2-carboxylate.
What is the SMILES notation for ethyl 5-formyl-1-phenylimidazole-2-carboxylate?
The canonical SMILES for ethyl 5-formyl-1-phenylimidazole-2-carboxylate is CCOC(=O)c1ncc(C=O)n1-c1ccccc1.
What is the InChIKey of ethyl 5-formyl-1-phenylimidazole-2-carboxylate?
The InChIKey is OFBSGHXWJULKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-2-18-13(17)12-14-8-11(9-16)15(12)10-6-4-3-5-7-10/h3-9H,2H2,1H3.
What are the key properties of ethyl 5-formyl-1-phenylimidazole-2-carboxylate?
ethyl 5-formyl-1-phenylimidazole-2-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-formyl-1-phenylimidazole-2-carboxylate is sourced from PubChem (CID 155801753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).