[7-acetyloxy-6-(bromomethyl)naphthalen-1-yl] acetate

C15H13BrO4 — CID 22615852

IUPAC[7-acetyloxy-6-(bromomethyl)naphthalen-1-yl] acetate
SMILESCC(=O)Oc1cc2c(OC(C)=O)cccc2cc1CBr
InChIInChI=1S/C15H13BrO4/c1-9(17)19-14-5-3-4-11-6-12(8-16)15(7-13(11)14)20-10(2)18/h3-7H,8H2,1-2H3
InChIKeyQBUIBLDXPRILMW-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.59
Rot. Bonds3

About [7-acetyloxy-6-(bromomethyl)naphthalen-1-yl] acetate

[7-acetyloxy-6-(bromomethyl)naphthalen-1-yl] acetate (PubChem CID 22615852) has the molecular formula C15H13BrO4 and a molecular weight of 337.17 g/mol. Its IUPAC name is [7-acetyloxy-6-(bromomethyl)naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[7-acetyloxy-6-(bromomethyl)naphthalen-1-yl] acetate
PubChem CID22615852
Molecular FormulaC15H13BrO4
Molecular Weight337.17 g/mol
Exact Mass336.00
IUPAC Name[7-acetyloxy-6-(bromomethyl)naphthalen-1-yl] acetate
SMILESCC(=O)Oc1cc2c(OC(C)=O)cccc2cc1CBr
InChIInChI=1S/C15H13BrO4/c1-9(17)19-14-5-3-4-11-6-12(8-16)15(7-13(11)14)20-10(2)18/h3-7H,8H2,1-2H3
InChIKeyQBUIBLDXPRILMW-UHFFFAOYSA-N
XLogP3.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-acetyloxy-6-(bromomethyl)naphthalen-1-yl] acetate?
The IUPAC name of [7-acetyloxy-6-(bromomethyl)naphthalen-1-yl] acetate (CID 22615852) is [7-acetyloxy-6-(bromomethyl)naphthalen-1-yl] acetate.
What is the SMILES notation for [7-acetyloxy-6-(bromomethyl)naphthalen-1-yl] acetate?
The canonical SMILES for [7-acetyloxy-6-(bromomethyl)naphthalen-1-yl] acetate is CC(=O)Oc1cc2c(OC(C)=O)cccc2cc1CBr.
What is the InChIKey of [7-acetyloxy-6-(bromomethyl)naphthalen-1-yl] acetate?
The InChIKey is QBUIBLDXPRILMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO4/c1-9(17)19-14-5-3-4-11-6-12(8-16)15(7-13(11)14)20-10(2)18/h3-7H,8H2,1-2H3.
What are the key properties of [7-acetyloxy-6-(bromomethyl)naphthalen-1-yl] acetate?
[7-acetyloxy-6-(bromomethyl)naphthalen-1-yl] acetate has a molecular weight of 337.17 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-acetyloxy-6-(bromomethyl)naphthalen-1-yl] acetate is sourced from PubChem (CID 22615852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).