ethyl 4-(bromomethyl)-5-methylfuran-2-carboxylate

C9H11BrO3 — CID 15180431

IUPACethyl 4-(bromomethyl)-5-methylfuran-2-carboxylate
SMILESCCOC(=O)c1cc(CBr)c(C)o1
InChIInChI=1S/C9H11BrO3/c1-3-12-9(11)8-4-7(5-10)6(2)13-8/h4H,3,5H2,1-2H3
InChIKeySHERGTQGUZRJMN-UHFFFAOYSA-N
MW247.09 g/mol
LogP2.66
Rot. Bonds3

About ethyl 4-(bromomethyl)-5-methylfuran-2-carboxylate

ethyl 4-(bromomethyl)-5-methylfuran-2-carboxylate (PubChem CID 15180431) has the molecular formula C9H11BrO3 and a molecular weight of 247.09 g/mol. Its IUPAC name is ethyl 4-(bromomethyl)-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(bromomethyl)-5-methylfuran-2-carboxylate
PubChem CID15180431
Molecular FormulaC9H11BrO3
Molecular Weight247.09 g/mol
Exact Mass245.99
IUPAC Nameethyl 4-(bromomethyl)-5-methylfuran-2-carboxylate
SMILESCCOC(=O)c1cc(CBr)c(C)o1
InChIInChI=1S/C9H11BrO3/c1-3-12-9(11)8-4-7(5-10)6(2)13-8/h4H,3,5H2,1-2H3
InChIKeySHERGTQGUZRJMN-UHFFFAOYSA-N
XLogP2.66
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-benzyl-5-methylfuran-2-carboxylate
CID 102582435
ethyl 4-(aminomethyl)-5-(trifluoromethyl)furan-2-carboxylate
CID 133061146
methyl 4-(chloromethyl)-5-methylfuran-2-carboxylate
CID 914782
ethyl 8-bromo-6-chloro-4-oxochromene-2-carboxylate
CID 22142188
diethyl 4-(carbamoylhydrazinylidene)pyran-2,6-dicarboxylate
CID 121003307
ethyl 7-hydroxy-4-oxochromene-2-carboxylate
CID 5376802
ethyl 7-ethyl-4-oxochromene-2-carboxylate
CID 22924455
ethyl 2-methyl-5-prop-1-en-2-ylfuran-3-carboxylate
CID 121223435
ethyl 5-(2-ethoxy-2-oxoacetyl)furan-2-carboxylate
CID 146010161
[amino-[(5-ethoxycarbonyl-2-ethylfuran-3-yl)methylsulfanyl]methylidene]azanium
CID 3619747
ethyl 8-bromo-7-hydroxy-4-oxochromene-2-carboxylate
CID 628562
diethyl 3-(3-phenylpropyl)furan-2,5-dicarboxylate
CID 141345102

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(bromomethyl)-5-methylfuran-2-carboxylate?
The IUPAC name of ethyl 4-(bromomethyl)-5-methylfuran-2-carboxylate (CID 15180431) is ethyl 4-(bromomethyl)-5-methylfuran-2-carboxylate.
What is the SMILES notation for ethyl 4-(bromomethyl)-5-methylfuran-2-carboxylate?
The canonical SMILES for ethyl 4-(bromomethyl)-5-methylfuran-2-carboxylate is CCOC(=O)c1cc(CBr)c(C)o1.
What is the InChIKey of ethyl 4-(bromomethyl)-5-methylfuran-2-carboxylate?
The InChIKey is SHERGTQGUZRJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3/c1-3-12-9(11)8-4-7(5-10)6(2)13-8/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 4-(bromomethyl)-5-methylfuran-2-carboxylate?
ethyl 4-(bromomethyl)-5-methylfuran-2-carboxylate has a molecular weight of 247.09 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(bromomethyl)-5-methylfuran-2-carboxylate is sourced from PubChem (CID 15180431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).