2-(2-bromo-1,1-diethoxyethyl)-2H-furan-5-one

C10H15BrO4 — CID 86240074

IUPAC2-(2-bromo-1,1-diethoxyethyl)-2H-furan-5-one
SMILESCCOC(CBr)(OCC)C1C=CC(=O)O1
InChIInChI=1S/C10H15BrO4/c1-3-13-10(7-11,14-4-2)8-5-6-9(12)15-8/h5-6,8H,3-4,7H2,1-2H3
InChIKeyNNVPVBVPAFRDCU-UHFFFAOYSA-N
MW279.13 g/mol
LogP1.63
Rot. Bonds6

About 2-(2-bromo-1,1-diethoxyethyl)-2H-furan-5-one

2-(2-bromo-1,1-diethoxyethyl)-2H-furan-5-one (PubChem CID 86240074) has the molecular formula C10H15BrO4 and a molecular weight of 279.13 g/mol. Its IUPAC name is 2-(2-bromo-1,1-diethoxyethyl)-2H-furan-5-one.

Molecular Properties

Compound Name2-(2-bromo-1,1-diethoxyethyl)-2H-furan-5-one
PubChem CID86240074
Molecular FormulaC10H15BrO4
Molecular Weight279.13 g/mol
Exact Mass278.02
IUPAC Name2-(2-bromo-1,1-diethoxyethyl)-2H-furan-5-one
SMILESCCOC(CBr)(OCC)C1C=CC(=O)O1
InChIInChI=1S/C10H15BrO4/c1-3-13-10(7-11,14-4-2)8-5-6-9(12)15-8/h5-6,8H,3-4,7H2,1-2H3
InChIKeyNNVPVBVPAFRDCU-UHFFFAOYSA-N
XLogP1.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-1,1-diethoxyethyl)-2H-furan-5-one?
The IUPAC name of 2-(2-bromo-1,1-diethoxyethyl)-2H-furan-5-one (CID 86240074) is 2-(2-bromo-1,1-diethoxyethyl)-2H-furan-5-one.
What is the SMILES notation for 2-(2-bromo-1,1-diethoxyethyl)-2H-furan-5-one?
The canonical SMILES for 2-(2-bromo-1,1-diethoxyethyl)-2H-furan-5-one is CCOC(CBr)(OCC)C1C=CC(=O)O1.
What is the InChIKey of 2-(2-bromo-1,1-diethoxyethyl)-2H-furan-5-one?
The InChIKey is NNVPVBVPAFRDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrO4/c1-3-13-10(7-11,14-4-2)8-5-6-9(12)15-8/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 2-(2-bromo-1,1-diethoxyethyl)-2H-furan-5-one?
2-(2-bromo-1,1-diethoxyethyl)-2H-furan-5-one has a molecular weight of 279.13 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-1,1-diethoxyethyl)-2H-furan-5-one is sourced from PubChem (CID 86240074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).