(2,6-dimethylphenyl) 2-bromopropanoate

C11H13BrO2 — CID 167289802

IUPAC(2,6-dimethylphenyl) 2-bromopropanoate
SMILESCc1cccc(C)c1OC(=O)C(C)Br
InChIInChI=1S/C11H13BrO2/c1-7-5-4-6-8(2)10(7)14-11(13)9(3)12/h4-6,9H,1-3H3
InChIKeyQNVJMBANJRPFMI-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.99
Rot. Bonds2

About (2,6-dimethylphenyl) 2-bromopropanoate

(2,6-dimethylphenyl) 2-bromopropanoate (PubChem CID 167289802) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 2-bromopropanoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 2-bromopropanoate
PubChem CID167289802
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name(2,6-dimethylphenyl) 2-bromopropanoate
SMILESCc1cccc(C)c1OC(=O)C(C)Br
InChIInChI=1S/C11H13BrO2/c1-7-5-4-6-8(2)10(7)14-11(13)9(3)12/h4-6,9H,1-3H3
InChIKeyQNVJMBANJRPFMI-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 12561810
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2788098
(2-chlorophenyl) (2R)-2-bromopropanoate
CID 91194587
(3-chlorophenyl) 2-bromopropanoate
CID 87059196
(2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate
CID 135079805
(2,6-dimethylphenyl) 2-chloroacetate
CID 54160838
(2,6-dimethylphenyl) 2-(diethylamino)-2-phenylacetate
CID 16393
[2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684033
(1-aminonaphthalen-2-yl) 2-bromopropanoate
CID 162508853
[3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90024465
(2,6-dimethylphenyl) 4-aminobutanoate
CID 67242908
(2-methyl-6-sulfanylphenyl) acetate
CID 174649835

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 2-bromopropanoate?
The IUPAC name of (2,6-dimethylphenyl) 2-bromopropanoate (CID 167289802) is (2,6-dimethylphenyl) 2-bromopropanoate.
What is the SMILES notation for (2,6-dimethylphenyl) 2-bromopropanoate?
The canonical SMILES for (2,6-dimethylphenyl) 2-bromopropanoate is Cc1cccc(C)c1OC(=O)C(C)Br.
What is the InChIKey of (2,6-dimethylphenyl) 2-bromopropanoate?
The InChIKey is QNVJMBANJRPFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-7-5-4-6-8(2)10(7)14-11(13)9(3)12/h4-6,9H,1-3H3.
What are the key properties of (2,6-dimethylphenyl) 2-bromopropanoate?
(2,6-dimethylphenyl) 2-bromopropanoate has a molecular weight of 257.13 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 2-bromopropanoate is sourced from PubChem (CID 167289802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).