ethyl 2-bromo-3-but-2-ynyl-5-formylimidazole-4-carboxylate

C11H11BrN2O3 — CID 11522264

IUPACethyl 2-bromo-3-but-2-ynyl-5-formylimidazole-4-carboxylate
SMILESCC#CCn1c(Br)nc(C=O)c1C(=O)OCC
InChIInChI=1S/C11H11BrN2O3/c1-3-5-6-14-9(10(16)17-4-2)8(7-15)13-11(14)12/h7H,4,6H2,1-2H3
InChIKeyHPVOYQOZPPAHEF-UHFFFAOYSA-N
MW299.12 g/mol
LogP1.66
Rot. Bonds4

About ethyl 2-bromo-3-but-2-ynyl-5-formylimidazole-4-carboxylate

ethyl 2-bromo-3-but-2-ynyl-5-formylimidazole-4-carboxylate (PubChem CID 11522264) has the molecular formula C11H11BrN2O3 and a molecular weight of 299.12 g/mol. Its IUPAC name is ethyl 2-bromo-3-but-2-ynyl-5-formylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-3-but-2-ynyl-5-formylimidazole-4-carboxylate
PubChem CID11522264
Molecular FormulaC11H11BrN2O3
Molecular Weight299.12 g/mol
Exact Mass298.00
IUPAC Nameethyl 2-bromo-3-but-2-ynyl-5-formylimidazole-4-carboxylate
SMILESCC#CCn1c(Br)nc(C=O)c1C(=O)OCC
InChIInChI=1S/C11H11BrN2O3/c1-3-5-6-14-9(10(16)17-4-2)8(7-15)13-11(14)12/h7H,4,6H2,1-2H3
InChIKeyHPVOYQOZPPAHEF-UHFFFAOYSA-N
XLogP1.66
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-but-2-ynyl-5-formylimidazole-4-carboxylate?
The IUPAC name of ethyl 2-bromo-3-but-2-ynyl-5-formylimidazole-4-carboxylate (CID 11522264) is ethyl 2-bromo-3-but-2-ynyl-5-formylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-bromo-3-but-2-ynyl-5-formylimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-bromo-3-but-2-ynyl-5-formylimidazole-4-carboxylate is CC#CCn1c(Br)nc(C=O)c1C(=O)OCC.
What is the InChIKey of ethyl 2-bromo-3-but-2-ynyl-5-formylimidazole-4-carboxylate?
The InChIKey is HPVOYQOZPPAHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3/c1-3-5-6-14-9(10(16)17-4-2)8(7-15)13-11(14)12/h7H,4,6H2,1-2H3.
What are the key properties of ethyl 2-bromo-3-but-2-ynyl-5-formylimidazole-4-carboxylate?
ethyl 2-bromo-3-but-2-ynyl-5-formylimidazole-4-carboxylate has a molecular weight of 299.12 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-but-2-ynyl-5-formylimidazole-4-carboxylate is sourced from PubChem (CID 11522264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).