ethyl 2-(2-formylimidazol-1-yl)benzoate

C13H12N2O3 — CID 83383313

IUPACethyl 2-(2-formylimidazol-1-yl)benzoate
SMILESCCOC(=O)c1ccccc1-n1ccnc1C=O
InChIInChI=1S/C13H12N2O3/c1-2-18-13(17)10-5-3-4-6-11(10)15-8-7-14-12(15)9-16/h3-9H,2H2,1H3
InChIKeyKPHAYDRGKQPALO-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.86
Rot. Bonds4

About ethyl 2-(2-formylimidazol-1-yl)benzoate

ethyl 2-(2-formylimidazol-1-yl)benzoate (PubChem CID 83383313) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is ethyl 2-(2-formylimidazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-(2-formylimidazol-1-yl)benzoate
PubChem CID83383313
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Nameethyl 2-(2-formylimidazol-1-yl)benzoate
SMILESCCOC(=O)c1ccccc1-n1ccnc1C=O
InChIInChI=1S/C13H12N2O3/c1-2-18-13(17)10-5-3-4-6-11(10)15-8-7-14-12(15)9-16/h3-9H,2H2,1H3
InChIKeyKPHAYDRGKQPALO-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 2-(2-formylimidazol-1-yl)benzoate?
The IUPAC name of ethyl 2-(2-formylimidazol-1-yl)benzoate (CID 83383313) is ethyl 2-(2-formylimidazol-1-yl)benzoate.
What is the SMILES notation for ethyl 2-(2-formylimidazol-1-yl)benzoate?
The canonical SMILES for ethyl 2-(2-formylimidazol-1-yl)benzoate is CCOC(=O)c1ccccc1-n1ccnc1C=O.
What is the InChIKey of ethyl 2-(2-formylimidazol-1-yl)benzoate?
The InChIKey is KPHAYDRGKQPALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-2-18-13(17)10-5-3-4-6-11(10)15-8-7-14-12(15)9-16/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-(2-formylimidazol-1-yl)benzoate?
ethyl 2-(2-formylimidazol-1-yl)benzoate 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 2-(2-formylimidazol-1-yl)benzoate is sourced from PubChem (CID 83383313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).