methyl 3-(bromomethyl)furan-2-carboxylate

C7H7BrO3 — CID 9106615

IUPACmethyl 3-(bromomethyl)furan-2-carboxylate
SMILESCOC(=O)c1occc1CBr
InChIInChI=1S/C7H7BrO3/c1-10-7(9)6-5(4-8)2-3-11-6/h2-3H,4H2,1H3
InChIKeyKBSMQYFLZWRZQK-UHFFFAOYSA-N
MW219.03 g/mol
LogP1.96
Rot. Bonds2

About methyl 3-(bromomethyl)furan-2-carboxylate

methyl 3-(bromomethyl)furan-2-carboxylate (PubChem CID 9106615) has the molecular formula C7H7BrO3 and a molecular weight of 219.03 g/mol. Its IUPAC name is methyl 3-(bromomethyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(bromomethyl)furan-2-carboxylate
PubChem CID9106615
Molecular FormulaC7H7BrO3
Molecular Weight219.03 g/mol
Exact Mass217.96
IUPAC Namemethyl 3-(bromomethyl)furan-2-carboxylate
SMILESCOC(=O)c1occc1CBr
InChIInChI=1S/C7H7BrO3/c1-10-7(9)6-5(4-8)2-3-11-6/h2-3H,4H2,1H3
InChIKeyKBSMQYFLZWRZQK-UHFFFAOYSA-N
XLogP1.96
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.03
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(bromomethyl)furan-2-carboxylate?
The IUPAC name of methyl 3-(bromomethyl)furan-2-carboxylate (CID 9106615) is methyl 3-(bromomethyl)furan-2-carboxylate.
What is the SMILES notation for methyl 3-(bromomethyl)furan-2-carboxylate?
The canonical SMILES for methyl 3-(bromomethyl)furan-2-carboxylate is COC(=O)c1occc1CBr.
What is the InChIKey of methyl 3-(bromomethyl)furan-2-carboxylate?
The InChIKey is KBSMQYFLZWRZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO3/c1-10-7(9)6-5(4-8)2-3-11-6/h2-3H,4H2,1H3.
What are the key properties of methyl 3-(bromomethyl)furan-2-carboxylate?
methyl 3-(bromomethyl)furan-2-carboxylate has a molecular weight of 219.03 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(bromomethyl)furan-2-carboxylate is sourced from PubChem (CID 9106615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).