(2-bromo-4-methylphenyl) 2,2-dimethylpropanoate

C12H15BrO2 — CID 13156643

IUPAC(2-bromo-4-methylphenyl) 2,2-dimethylpropanoate
SMILESCc1ccc(OC(=O)C(C)(C)C)c(Br)c1
InChIInChI=1S/C12H15BrO2/c1-8-5-6-10(9(13)7-8)15-11(14)12(2,3)4/h5-7H,1-4H3
InChIKeyJHXCATMUUUWEML-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.71
Rot. Bonds1

About (2-bromo-4-methylphenyl) 2,2-dimethylpropanoate

(2-bromo-4-methylphenyl) 2,2-dimethylpropanoate (PubChem CID 13156643) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) 2,2-dimethylpropanoate
PubChem CID13156643
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name(2-bromo-4-methylphenyl) 2,2-dimethylpropanoate
SMILESCc1ccc(OC(=O)C(C)(C)C)c(Br)c1
InChIInChI=1S/C12H15BrO2/c1-8-5-6-10(9(13)7-8)15-11(14)12(2,3)4/h5-7H,1-4H3
InChIKeyJHXCATMUUUWEML-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.71
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 (2-bromo-4-methylphenyl) 2,2-dimethylpropanoate?
The IUPAC name of (2-bromo-4-methylphenyl) 2,2-dimethylpropanoate (CID 13156643) is (2-bromo-4-methylphenyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (2-bromo-4-methylphenyl) 2,2-dimethylpropanoate?
The canonical SMILES for (2-bromo-4-methylphenyl) 2,2-dimethylpropanoate is Cc1ccc(OC(=O)C(C)(C)C)c(Br)c1.
What is the InChIKey of (2-bromo-4-methylphenyl) 2,2-dimethylpropanoate?
The InChIKey is JHXCATMUUUWEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-8-5-6-10(9(13)7-8)15-11(14)12(2,3)4/h5-7H,1-4H3.
What are the key properties of (2-bromo-4-methylphenyl) 2,2-dimethylpropanoate?
(2-bromo-4-methylphenyl) 2,2-dimethylpropanoate has a molecular weight of 271.15 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 13156643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).