ethyl 2-bromo-5-formyl-1H-imidazole-4-carboxylate

C7H7BrN2O3 — CID 89231558

IUPACethyl 2-bromo-5-formyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(Br)[nH]c1C=O
InChIInChI=1S/C7H7BrN2O3/c1-2-13-6(12)5-4(3-11)9-7(8)10-5/h3H,2H2,1H3,(H,9,10)
InChIKeyJMBGKORAQZVFLY-UHFFFAOYSA-N
MW247.05 g/mol
LogP1.16
Rot. Bonds3

About ethyl 2-bromo-5-formyl-1H-imidazole-4-carboxylate

ethyl 2-bromo-5-formyl-1H-imidazole-4-carboxylate (PubChem CID 89231558) has the molecular formula C7H7BrN2O3 and a molecular weight of 247.05 g/mol. Its IUPAC name is ethyl 2-bromo-5-formyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-5-formyl-1H-imidazole-4-carboxylate
PubChem CID89231558
Molecular FormulaC7H7BrN2O3
Molecular Weight247.05 g/mol
Exact Mass245.96
IUPAC Nameethyl 2-bromo-5-formyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(Br)[nH]c1C=O
InChIInChI=1S/C7H7BrN2O3/c1-2-13-6(12)5-4(3-11)9-7(8)10-5/h3H,2H2,1H3,(H,9,10)
InChIKeyJMBGKORAQZVFLY-UHFFFAOYSA-N
XLogP1.16
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.05
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 2-bromo-5-[(4-chlorophenyl)-hydroxymethyl]-1H-imidazole-4-carboxylate
CID 142795680
ethyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate
CID 59291239
ethyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate
CID 13015593
CID 177047247
CID 177047247
ethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate
CID 91903053
ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate
CID 75525002
ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 166060301
ethyl 3,6-dibromopyridine-2-carboxylate
CID 46311333
diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate
CID 45379992
ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 71308089
ethyl 5-methyl-2-methylsulfonyl-1H-imidazole-4-carboxylate
CID 69175733

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-formyl-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-bromo-5-formyl-1H-imidazole-4-carboxylate (CID 89231558) is ethyl 2-bromo-5-formyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-bromo-5-formyl-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-bromo-5-formyl-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(Br)[nH]c1C=O.
What is the InChIKey of ethyl 2-bromo-5-formyl-1H-imidazole-4-carboxylate?
The InChIKey is JMBGKORAQZVFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O3/c1-2-13-6(12)5-4(3-11)9-7(8)10-5/h3H,2H2,1H3,(H,9,10).
What are the key properties of ethyl 2-bromo-5-formyl-1H-imidazole-4-carboxylate?
ethyl 2-bromo-5-formyl-1H-imidazole-4-carboxylate has a molecular weight of 247.05 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-formyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 89231558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).