methyl 3-(2-bromopropan-2-yloxy)benzoate

C11H13BrO3 — CID 70204795

IUPACmethyl 3-(2-bromopropan-2-yloxy)benzoate
SMILESCOC(=O)c1cccc(OC(C)(C)Br)c1
InChIInChI=1S/C11H13BrO3/c1-11(2,12)15-9-6-4-5-8(7-9)10(13)14-3/h4-7H,1-3H3
InChIKeyRYAWPXFFCJCTOD-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.98
Rot. Bonds3

About methyl 3-(2-bromopropan-2-yloxy)benzoate

methyl 3-(2-bromopropan-2-yloxy)benzoate (PubChem CID 70204795) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is methyl 3-(2-bromopropan-2-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-bromopropan-2-yloxy)benzoate
PubChem CID70204795
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Namemethyl 3-(2-bromopropan-2-yloxy)benzoate
SMILESCOC(=O)c1cccc(OC(C)(C)Br)c1
InChIInChI=1S/C11H13BrO3/c1-11(2,12)15-9-6-4-5-8(7-9)10(13)14-3/h4-7H,1-3H3
InChIKeyRYAWPXFFCJCTOD-UHFFFAOYSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-ethoxybenzoate
CID 3267781
CID 59716384
CID 59716384
methyl 3-[1-bromo-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxybenzoate
CID 91518773
methyl 3-acetyloxybenzoate
CID 577969
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-(4-tert-butylbenzoyl)oxybenzoate
CID 4981580
methyl 3-carbamoyloxybenzoate
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methyl 3-(2-fluoroethoxy)benzoate
CID 15058632
methyl 3-(2-iodoethoxy)benzoate
CID 10979673
methyl 3-anilinooxybenzoate
CID 54183467
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromopropan-2-yloxy)benzoate?
The IUPAC name of methyl 3-(2-bromopropan-2-yloxy)benzoate (CID 70204795) is methyl 3-(2-bromopropan-2-yloxy)benzoate.
What is the SMILES notation for methyl 3-(2-bromopropan-2-yloxy)benzoate?
The canonical SMILES for methyl 3-(2-bromopropan-2-yloxy)benzoate is COC(=O)c1cccc(OC(C)(C)Br)c1.
What is the InChIKey of methyl 3-(2-bromopropan-2-yloxy)benzoate?
The InChIKey is RYAWPXFFCJCTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-11(2,12)15-9-6-4-5-8(7-9)10(13)14-3/h4-7H,1-3H3.
What are the key properties of methyl 3-(2-bromopropan-2-yloxy)benzoate?
methyl 3-(2-bromopropan-2-yloxy)benzoate has a molecular weight of 273.13 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromopropan-2-yloxy)benzoate is sourced from PubChem (CID 70204795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).