propan-2-yl 3-bromo-2-(bromomethyl)-5-hydroxybenzoate

C11H12Br2O3 — CID 133061604

IUPACpropan-2-yl 3-bromo-2-(bromomethyl)-5-hydroxybenzoate
SMILESCC(C)OC(=O)c1cc(O)cc(Br)c1CBr
InChIInChI=1S/C11H12Br2O3/c1-6(2)16-11(15)8-3-7(14)4-10(13)9(8)5-12/h3-4,6,14H,5H2,1-2H3
InChIKeyRPDDPLREIFMWAE-UHFFFAOYSA-N
MW352.02 g/mol
LogP3.61
Rot. Bonds3

About propan-2-yl 3-bromo-2-(bromomethyl)-5-hydroxybenzoate

propan-2-yl 3-bromo-2-(bromomethyl)-5-hydroxybenzoate (PubChem CID 133061604) has the molecular formula C11H12Br2O3 and a molecular weight of 352.02 g/mol. Its IUPAC name is propan-2-yl 3-bromo-2-(bromomethyl)-5-hydroxybenzoate.

Molecular Properties

Compound Namepropan-2-yl 3-bromo-2-(bromomethyl)-5-hydroxybenzoate
PubChem CID133061604
Molecular FormulaC11H12Br2O3
Molecular Weight352.02 g/mol
Exact Mass349.92
IUPAC Namepropan-2-yl 3-bromo-2-(bromomethyl)-5-hydroxybenzoate
SMILESCC(C)OC(=O)c1cc(O)cc(Br)c1CBr
InChIInChI=1S/C11H12Br2O3/c1-6(2)16-11(15)8-3-7(14)4-10(13)9(8)5-12/h3-4,6,14H,5H2,1-2H3
InChIKeyRPDDPLREIFMWAE-UHFFFAOYSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.02
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-bromo-2,5-bis(bromomethyl)benzoate
CID 170075524
propan-2-yl 5-hydroxy-2-methylbenzoate
CID 126975717
bis[3-bromo-2-(bromomethyl)-5-methylphenyl]methanone
CID 139698646
propan-2-yl 2-amino-3-bromo-5-methylbenzoate
CID 60835807
1-(3-bromo-2-chloro-5-hydroxyphenyl)ethanone
CID 131292987
propan-2-yl 4-bromo-2-ethylbenzoate
CID 22568988
propan-2-yl 5-bromo-2-oxo-1H-pyridine-3-carboxylate
CID 133056794
propan-2-yl 3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoate
CID 121367597
propan-2-yl 5-bromo-2-chloropyridine-4-carboxylate
CID 130572345
propan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
CID 139683765
propan-2-yl 2-hydroxy-5-methoxybenzoate
CID 60731005
propan-2-yl 2-amino-5-bromo-3-fluoro-4-methylbenzoate
CID 107367808

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-bromo-2-(bromomethyl)-5-hydroxybenzoate?
The IUPAC name of propan-2-yl 3-bromo-2-(bromomethyl)-5-hydroxybenzoate (CID 133061604) is propan-2-yl 3-bromo-2-(bromomethyl)-5-hydroxybenzoate.
What is the SMILES notation for propan-2-yl 3-bromo-2-(bromomethyl)-5-hydroxybenzoate?
The canonical SMILES for propan-2-yl 3-bromo-2-(bromomethyl)-5-hydroxybenzoate is CC(C)OC(=O)c1cc(O)cc(Br)c1CBr.
What is the InChIKey of propan-2-yl 3-bromo-2-(bromomethyl)-5-hydroxybenzoate?
The InChIKey is RPDDPLREIFMWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O3/c1-6(2)16-11(15)8-3-7(14)4-10(13)9(8)5-12/h3-4,6,14H,5H2,1-2H3.
What are the key properties of propan-2-yl 3-bromo-2-(bromomethyl)-5-hydroxybenzoate?
propan-2-yl 3-bromo-2-(bromomethyl)-5-hydroxybenzoate has a molecular weight of 352.02 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-bromo-2-(bromomethyl)-5-hydroxybenzoate is sourced from PubChem (CID 133061604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).