[2-(5-bromofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate

C14H8BrNO5 — CID 1254022

IUPAC[2-(5-bromofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(-c3ccc(Br)o3)oc(=O)c2c1
InChIInChI=1S/C14H8BrNO5/c1-7(17)19-8-2-3-10-9(6-8)14(18)21-13(16-10)11-4-5-12(15)20-11/h2-6H,1H3
InChIKeySWZYNBMBDHWTGU-UHFFFAOYSA-N
MW350.12 g/mol
LogP3.14
Rot. Bonds2

About [2-(5-bromofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate

[2-(5-bromofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate (PubChem CID 1254022) has the molecular formula C14H8BrNO5 and a molecular weight of 350.12 g/mol. Its IUPAC name is [2-(5-bromofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate.

Molecular Properties

Compound Name[2-(5-bromofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate
PubChem CID1254022
Molecular FormulaC14H8BrNO5
Molecular Weight350.12 g/mol
Exact Mass348.96
IUPAC Name[2-(5-bromofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(-c3ccc(Br)o3)oc(=O)c2c1
InChIInChI=1S/C14H8BrNO5/c1-7(17)19-8-2-3-10-9(6-8)14(18)21-13(16-10)11-4-5-12(15)20-11/h2-6H,1H3
InChIKeySWZYNBMBDHWTGU-UHFFFAOYSA-N
XLogP3.14
TPSA82.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.12
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(5-bromofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate?
The IUPAC name of [2-(5-bromofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate (CID 1254022) is [2-(5-bromofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate.
What is the SMILES notation for [2-(5-bromofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate?
The canonical SMILES for [2-(5-bromofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate is CC(=O)Oc1ccc2nc(-c3ccc(Br)o3)oc(=O)c2c1.
What is the InChIKey of [2-(5-bromofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate?
The InChIKey is SWZYNBMBDHWTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO5/c1-7(17)19-8-2-3-10-9(6-8)14(18)21-13(16-10)11-4-5-12(15)20-11/h2-6H,1H3.
What are the key properties of [2-(5-bromofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate?
[2-(5-bromofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate has a molecular weight of 350.12 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate is sourced from PubChem (CID 1254022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).