[3-(3-bromophenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate

C13H10BrNO5 — CID 14894098

IUPAC[3-(3-bromophenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate
SMILESCC(=O)OC1OC(=O)C2C(c3cccc(Br)c3)=NOC12
InChIInChI=1S/C13H10BrNO5/c1-6(16)18-13-11-9(12(17)19-13)10(15-20-11)7-3-2-4-8(14)5-7/h2-5,9,11,13H,1H3
InChIKeyDFFCFERQORTYBQ-UHFFFAOYSA-N
MW340.13 g/mol
LogP1.61
Rot. Bonds2

About [3-(3-bromophenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate

[3-(3-bromophenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate (PubChem CID 14894098) has the molecular formula C13H10BrNO5 and a molecular weight of 340.13 g/mol. Its IUPAC name is [3-(3-bromophenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate.

Molecular Properties

Compound Name[3-(3-bromophenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate
PubChem CID14894098
Molecular FormulaC13H10BrNO5
Molecular Weight340.13 g/mol
Exact Mass338.97
IUPAC Name[3-(3-bromophenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate
SMILESCC(=O)OC1OC(=O)C2C(c3cccc(Br)c3)=NOC12
InChIInChI=1S/C13H10BrNO5/c1-6(16)18-13-11-9(12(17)19-13)10(15-20-11)7-3-2-4-8(14)5-7/h2-5,9,11,13H,1H3
InChIKeyDFFCFERQORTYBQ-UHFFFAOYSA-N
XLogP1.61
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.13
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate?
The IUPAC name of [3-(3-bromophenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate (CID 14894098) is [3-(3-bromophenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate.
What is the SMILES notation for [3-(3-bromophenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate?
The canonical SMILES for [3-(3-bromophenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate is CC(=O)OC1OC(=O)C2C(c3cccc(Br)c3)=NOC12.
What is the InChIKey of [3-(3-bromophenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate?
The InChIKey is DFFCFERQORTYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO5/c1-6(16)18-13-11-9(12(17)19-13)10(15-20-11)7-3-2-4-8(14)5-7/h2-5,9,11,13H,1H3.
What are the key properties of [3-(3-bromophenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate?
[3-(3-bromophenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate has a molecular weight of 340.13 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate is sourced from PubChem (CID 14894098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).