(2-bromo-4-formyl-6-methoxyphenyl) acetate

C10H9BrO4 — CID 2063926

IUPAC(2-bromo-4-formyl-6-methoxyphenyl) acetate
SMILESCOc1cc(C=O)cc(Br)c1OC(C)=O
InChIInChI=1S/C10H9BrO4/c1-6(13)15-10-8(11)3-7(5-12)4-9(10)14-2/h3-5H,1-2H3
InChIKeySXSITNPVULYEFB-UHFFFAOYSA-N
MW273.08 g/mol
LogP2.20
Rot. Bonds3

About (2-bromo-4-formyl-6-methoxyphenyl) acetate

(2-bromo-4-formyl-6-methoxyphenyl) acetate (PubChem CID 2063926) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is (2-bromo-4-formyl-6-methoxyphenyl) acetate.

Molecular Properties

Compound Name(2-bromo-4-formyl-6-methoxyphenyl) acetate
PubChem CID2063926
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Name(2-bromo-4-formyl-6-methoxyphenyl) acetate
SMILESCOc1cc(C=O)cc(Br)c1OC(C)=O
InChIInChI=1S/C10H9BrO4/c1-6(13)15-10-8(11)3-7(5-12)4-9(10)14-2/h3-5H,1-2H3
InChIKeySXSITNPVULYEFB-UHFFFAOYSA-N
XLogP2.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-formyl-6-methoxyphenyl) acetate?
The IUPAC name of (2-bromo-4-formyl-6-methoxyphenyl) acetate (CID 2063926) is (2-bromo-4-formyl-6-methoxyphenyl) acetate.
What is the SMILES notation for (2-bromo-4-formyl-6-methoxyphenyl) acetate?
The canonical SMILES for (2-bromo-4-formyl-6-methoxyphenyl) acetate is COc1cc(C=O)cc(Br)c1OC(C)=O.
What is the InChIKey of (2-bromo-4-formyl-6-methoxyphenyl) acetate?
The InChIKey is SXSITNPVULYEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4/c1-6(13)15-10-8(11)3-7(5-12)4-9(10)14-2/h3-5H,1-2H3.
What are the key properties of (2-bromo-4-formyl-6-methoxyphenyl) acetate?
(2-bromo-4-formyl-6-methoxyphenyl) acetate has a molecular weight of 273.08 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-formyl-6-methoxyphenyl) acetate is sourced from PubChem (CID 2063926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).