(3-bromo-2,4-dimethylphenyl) acetate

C10H11BrO2 — CID 135008929

IUPAC(3-bromo-2,4-dimethylphenyl) acetate
SMILESCC(=O)Oc1ccc(C)c(Br)c1C
InChIInChI=1S/C10H11BrO2/c1-6-4-5-9(13-8(3)12)7(2)10(6)11/h4-5H,1-3H3
InChIKeyOMMBADJQSVQEOY-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.99
Rot. Bonds1

About (3-bromo-2,4-dimethylphenyl) acetate

(3-bromo-2,4-dimethylphenyl) acetate (PubChem CID 135008929) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is (3-bromo-2,4-dimethylphenyl) acetate.

Molecular Properties

Compound Name(3-bromo-2,4-dimethylphenyl) acetate
PubChem CID135008929
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name(3-bromo-2,4-dimethylphenyl) acetate
SMILESCC(=O)Oc1ccc(C)c(Br)c1C
InChIInChI=1S/C10H11BrO2/c1-6-4-5-9(13-8(3)12)7(2)10(6)11/h4-5H,1-3H3
InChIKeyOMMBADJQSVQEOY-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.99
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-dimethylphenyl) acetate?
The IUPAC name of (3-bromo-2,4-dimethylphenyl) acetate (CID 135008929) is (3-bromo-2,4-dimethylphenyl) acetate.
What is the SMILES notation for (3-bromo-2,4-dimethylphenyl) acetate?
The canonical SMILES for (3-bromo-2,4-dimethylphenyl) acetate is CC(=O)Oc1ccc(C)c(Br)c1C.
What is the InChIKey of (3-bromo-2,4-dimethylphenyl) acetate?
The InChIKey is OMMBADJQSVQEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-6-4-5-9(13-8(3)12)7(2)10(6)11/h4-5H,1-3H3.
What are the key properties of (3-bromo-2,4-dimethylphenyl) acetate?
(3-bromo-2,4-dimethylphenyl) acetate has a molecular weight of 243.10 g/mol, XLogP of 2.99, 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-dimethylphenyl) acetate is sourced from PubChem (CID 135008929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).