(2-acetyloxy-4-bromo-5-carbonochloridoylphenyl) acetate

C11H8BrClO5 — CID 15173675

IUPAC(2-acetyloxy-4-bromo-5-carbonochloridoylphenyl) acetate
SMILESCC(=O)Oc1cc(Br)c(C(=O)Cl)cc1OC(C)=O
InChIInChI=1S/C11H8BrClO5/c1-5(14)17-9-3-7(11(13)16)8(12)4-10(9)18-6(2)15/h3-4H,1-2H3
InChIKeyBHZPDLKTZGAPLT-UHFFFAOYSA-N
MW335.54 g/mol
LogP2.68
Rot. Bonds3

About (2-acetyloxy-4-bromo-5-carbonochloridoylphenyl) acetate

(2-acetyloxy-4-bromo-5-carbonochloridoylphenyl) acetate (PubChem CID 15173675) has the molecular formula C11H8BrClO5 and a molecular weight of 335.54 g/mol. Its IUPAC name is (2-acetyloxy-4-bromo-5-carbonochloridoylphenyl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-4-bromo-5-carbonochloridoylphenyl) acetate
PubChem CID15173675
Molecular FormulaC11H8BrClO5
Molecular Weight335.54 g/mol
Exact Mass333.92
IUPAC Name(2-acetyloxy-4-bromo-5-carbonochloridoylphenyl) acetate
SMILESCC(=O)Oc1cc(Br)c(C(=O)Cl)cc1OC(C)=O
InChIInChI=1S/C11H8BrClO5/c1-5(14)17-9-3-7(11(13)16)8(12)4-10(9)18-6(2)15/h3-4H,1-2H3
InChIKeyBHZPDLKTZGAPLT-UHFFFAOYSA-N
XLogP2.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-4-bromo-5-carbonochloridoylphenyl) acetate?
The IUPAC name of (2-acetyloxy-4-bromo-5-carbonochloridoylphenyl) acetate (CID 15173675) is (2-acetyloxy-4-bromo-5-carbonochloridoylphenyl) acetate.
What is the SMILES notation for (2-acetyloxy-4-bromo-5-carbonochloridoylphenyl) acetate?
The canonical SMILES for (2-acetyloxy-4-bromo-5-carbonochloridoylphenyl) acetate is CC(=O)Oc1cc(Br)c(C(=O)Cl)cc1OC(C)=O.
What is the InChIKey of (2-acetyloxy-4-bromo-5-carbonochloridoylphenyl) acetate?
The InChIKey is BHZPDLKTZGAPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClO5/c1-5(14)17-9-3-7(11(13)16)8(12)4-10(9)18-6(2)15/h3-4H,1-2H3.
What are the key properties of (2-acetyloxy-4-bromo-5-carbonochloridoylphenyl) acetate?
(2-acetyloxy-4-bromo-5-carbonochloridoylphenyl) acetate has a molecular weight of 335.54 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-4-bromo-5-carbonochloridoylphenyl) acetate is sourced from PubChem (CID 15173675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).