3-bromo-2-ethoxy-2H-furan-5-one;methane

C7H11BrO3 — CID 159785709

IUPAC3-bromo-2-ethoxy-2H-furan-5-one;methane
SMILESC.CCOC1OC(=O)C=C1Br
InChIInChI=1S/C6H7BrO3.CH4/c1-2-9-6-4(7)3-5(8)10-6;/h3,6H,2H2,1H3;1H4
InChIKeyNHXPHBTXHHNBEJ-UHFFFAOYSA-N
MW223.07 g/mol
LogP1.82
Rot. Bonds2

About 3-bromo-2-ethoxy-2H-furan-5-one;methane

3-bromo-2-ethoxy-2H-furan-5-one;methane (PubChem CID 159785709) has the molecular formula C7H11BrO3 and a molecular weight of 223.07 g/mol. Its IUPAC name is 3-bromo-2-ethoxy-2H-furan-5-one;methane.

Molecular Properties

Compound Name3-bromo-2-ethoxy-2H-furan-5-one;methane
PubChem CID159785709
Molecular FormulaC7H11BrO3
Molecular Weight223.07 g/mol
Exact Mass221.99
IUPAC Name3-bromo-2-ethoxy-2H-furan-5-one;methane
SMILESC.CCOC1OC(=O)C=C1Br
InChIInChI=1S/C6H7BrO3.CH4/c1-2-9-6-4(7)3-5(8)10-6;/h3,6H,2H2,1H3;1H4
InChIKeyNHXPHBTXHHNBEJ-UHFFFAOYSA-N
XLogP1.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-ethoxy-2H-furan-5-one;methane?
The IUPAC name of 3-bromo-2-ethoxy-2H-furan-5-one;methane (CID 159785709) is 3-bromo-2-ethoxy-2H-furan-5-one;methane.
What is the SMILES notation for 3-bromo-2-ethoxy-2H-furan-5-one;methane?
The canonical SMILES for 3-bromo-2-ethoxy-2H-furan-5-one;methane is C.CCOC1OC(=O)C=C1Br.
What is the InChIKey of 3-bromo-2-ethoxy-2H-furan-5-one;methane?
The InChIKey is NHXPHBTXHHNBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrO3.CH4/c1-2-9-6-4(7)3-5(8)10-6;/h3,6H,2H2,1H3;1H4.
What are the key properties of 3-bromo-2-ethoxy-2H-furan-5-one;methane?
3-bromo-2-ethoxy-2H-furan-5-one;methane has a molecular weight of 223.07 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-ethoxy-2H-furan-5-one;methane is sourced from PubChem (CID 159785709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).