2-bromo-3-methoxy-4-methyl-2H-furan-5-one

C6H7BrO3 — CID 19988399

IUPAC2-bromo-3-methoxy-4-methyl-2H-furan-5-one
SMILESCOC1=C(C)C(=O)OC1Br
InChIInChI=1S/C6H7BrO3/c1-3-4(9-2)5(7)10-6(3)8/h5H,1-2H3
InChIKeyJWFQRHCTLXWBKF-UHFFFAOYSA-N
MW207.02 g/mol
LogP1.18
Rot. Bonds1

About 2-bromo-3-methoxy-4-methyl-2H-furan-5-one

2-bromo-3-methoxy-4-methyl-2H-furan-5-one (PubChem CID 19988399) has the molecular formula C6H7BrO3 and a molecular weight of 207.02 g/mol. Its IUPAC name is 2-bromo-3-methoxy-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name2-bromo-3-methoxy-4-methyl-2H-furan-5-one
PubChem CID19988399
Molecular FormulaC6H7BrO3
Molecular Weight207.02 g/mol
Exact Mass205.96
IUPAC Name2-bromo-3-methoxy-4-methyl-2H-furan-5-one
SMILESCOC1=C(C)C(=O)OC1Br
InChIInChI=1S/C6H7BrO3/c1-3-4(9-2)5(7)10-6(3)8/h5H,1-2H3
InChIKeyJWFQRHCTLXWBKF-UHFFFAOYSA-N
XLogP1.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.02
LogP ≤ 51.18
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 2-bromo-3-methoxy-4-methyl-2H-furan-5-one?
The IUPAC name of 2-bromo-3-methoxy-4-methyl-2H-furan-5-one (CID 19988399) is 2-bromo-3-methoxy-4-methyl-2H-furan-5-one.
What is the SMILES notation for 2-bromo-3-methoxy-4-methyl-2H-furan-5-one?
The canonical SMILES for 2-bromo-3-methoxy-4-methyl-2H-furan-5-one is COC1=C(C)C(=O)OC1Br.
What is the InChIKey of 2-bromo-3-methoxy-4-methyl-2H-furan-5-one?
The InChIKey is JWFQRHCTLXWBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrO3/c1-3-4(9-2)5(7)10-6(3)8/h5H,1-2H3.
What are the key properties of 2-bromo-3-methoxy-4-methyl-2H-furan-5-one?
2-bromo-3-methoxy-4-methyl-2H-furan-5-one has a molecular weight of 207.02 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methoxy-4-methyl-2H-furan-5-one is sourced from PubChem (CID 19988399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).