(3-bromo-2,4,6-trimethylphenyl) acetate

C11H13BrO2 — CID 56833577

IUPAC(3-bromo-2,4,6-trimethylphenyl) acetate
SMILESCC(=O)Oc1c(C)cc(C)c(Br)c1C
InChIInChI=1S/C11H13BrO2/c1-6-5-7(2)11(14-9(4)13)8(3)10(6)12/h5H,1-4H3
InChIKeyLDDGZOFIXIAMEI-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.30
Rot. Bonds1

About (3-bromo-2,4,6-trimethylphenyl) acetate

(3-bromo-2,4,6-trimethylphenyl) acetate (PubChem CID 56833577) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is (3-bromo-2,4,6-trimethylphenyl) acetate.

Molecular Properties

Compound Name(3-bromo-2,4,6-trimethylphenyl) acetate
PubChem CID56833577
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name(3-bromo-2,4,6-trimethylphenyl) acetate
SMILESCC(=O)Oc1c(C)cc(C)c(Br)c1C
InChIInChI=1S/C11H13BrO2/c1-6-5-7(2)11(14-9(4)13)8(3)10(6)12/h5H,1-4H3
InChIKeyLDDGZOFIXIAMEI-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3-bromo-2,4,6-trimethylphenyl) acetate?
The IUPAC name of (3-bromo-2,4,6-trimethylphenyl) acetate (CID 56833577) is (3-bromo-2,4,6-trimethylphenyl) acetate.
What is the SMILES notation for (3-bromo-2,4,6-trimethylphenyl) acetate?
The canonical SMILES for (3-bromo-2,4,6-trimethylphenyl) acetate is CC(=O)Oc1c(C)cc(C)c(Br)c1C.
What is the InChIKey of (3-bromo-2,4,6-trimethylphenyl) acetate?
The InChIKey is LDDGZOFIXIAMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-6-5-7(2)11(14-9(4)13)8(3)10(6)12/h5H,1-4H3.
What are the key properties of (3-bromo-2,4,6-trimethylphenyl) acetate?
(3-bromo-2,4,6-trimethylphenyl) acetate has a molecular weight of 257.13 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,4,6-trimethylphenyl) acetate is sourced from PubChem (CID 56833577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).