bromomethyl furan-2-carboxylate

C6H5BrO3 — CID 54363056

IUPACbromomethyl furan-2-carboxylate
SMILESO=C(OCBr)c1ccco1
InChIInChI=1S/C6H5BrO3/c7-4-10-6(8)5-2-1-3-9-5/h1-3H,4H2
InChIKeyUNVYQGAIFKGCEW-UHFFFAOYSA-N
MW205.01 g/mol
LogP1.79
Rot. Bonds2

About bromomethyl furan-2-carboxylate

bromomethyl furan-2-carboxylate (PubChem CID 54363056) has the molecular formula C6H5BrO3 and a molecular weight of 205.01 g/mol. Its IUPAC name is bromomethyl furan-2-carboxylate.

Molecular Properties

Compound Namebromomethyl furan-2-carboxylate
PubChem CID54363056
Molecular FormulaC6H5BrO3
Molecular Weight205.01 g/mol
Exact Mass203.94
IUPAC Namebromomethyl furan-2-carboxylate
SMILESO=C(OCBr)c1ccco1
InChIInChI=1S/C6H5BrO3/c7-4-10-6(8)5-2-1-3-9-5/h1-3H,4H2
InChIKeyUNVYQGAIFKGCEW-UHFFFAOYSA-N
XLogP1.79
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.01
LogP ≤ 51.79
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

(2-anilino-2-oxoethyl) furan-2-carboxylate
CID 2352919
[5-(furan-2-carbonyloxymethyl)-3-pyridinyl]methyl furan-2-carboxylate
CID 4534837
6-chlorohexyl furan-2-carboxylate
CID 91704997
[(1R,3R)-2,2-dichloro-3-(furan-2-carbonyloxymethyl)cyclopropyl]methyl furan-2-carboxylate
CID 1183207
3-trimethylstannylpropyl furan-2-carboxylate
CID 12901421
3-(furan-2-carbonyloxy)propane-1-sulfonic acid
CID 88573646
1,3-diaminopropan-2-yl furan-2-carboxylate;dihydrochloride
CID 139769684
naphthalen-1-ylmethyl furan-2-carboxylate
CID 926070
ethylsulfanylcarbonyloxymethyl furan-2-carboxylate
CID 14800947
[3-(furan-2-carbonyloxymethyl)-2,4,6-trimethylphenyl]methyl furan-2-carboxylate
CID 7891692
3-(furan-2-carbonyloxy)propane-1-sulfonate
CID 140586101
piperidin-4-ylmethyl furan-2-carboxylate
CID 53410145

Frequently Asked Questions

What is the IUPAC name of bromomethyl furan-2-carboxylate?
The IUPAC name of bromomethyl furan-2-carboxylate (CID 54363056) is bromomethyl furan-2-carboxylate.
What is the SMILES notation for bromomethyl furan-2-carboxylate?
The canonical SMILES for bromomethyl furan-2-carboxylate is O=C(OCBr)c1ccco1.
What is the InChIKey of bromomethyl furan-2-carboxylate?
The InChIKey is UNVYQGAIFKGCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO3/c7-4-10-6(8)5-2-1-3-9-5/h1-3H,4H2.
What are the key properties of bromomethyl furan-2-carboxylate?
bromomethyl furan-2-carboxylate has a molecular weight of 205.01 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethyl furan-2-carboxylate is sourced from PubChem (CID 54363056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).