tert-butyl 3-bromo-6-chloro-2-hydroxybenzoate

C11H12BrClO3 — CID 129132963

IUPACtert-butyl 3-bromo-6-chloro-2-hydroxybenzoate
SMILESCC(C)(C)OC(=O)c1c(Cl)ccc(Br)c1O
InChIInChI=1S/C11H12BrClO3/c1-11(2,3)16-10(15)8-7(13)5-4-6(12)9(8)14/h4-5,14H,1-3H3
InChIKeyLEAVKJGUOKDAEU-UHFFFAOYSA-N
MW307.57 g/mol
LogP3.76
Rot. Bonds1

About tert-butyl 3-bromo-6-chloro-2-hydroxybenzoate

tert-butyl 3-bromo-6-chloro-2-hydroxybenzoate (PubChem CID 129132963) has the molecular formula C11H12BrClO3 and a molecular weight of 307.57 g/mol. Its IUPAC name is tert-butyl 3-bromo-6-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-bromo-6-chloro-2-hydroxybenzoate
PubChem CID129132963
Molecular FormulaC11H12BrClO3
Molecular Weight307.57 g/mol
Exact Mass305.97
IUPAC Nametert-butyl 3-bromo-6-chloro-2-hydroxybenzoate
SMILESCC(C)(C)OC(=O)c1c(Cl)ccc(Br)c1O
InChIInChI=1S/C11H12BrClO3/c1-11(2,3)16-10(15)8-7(13)5-4-6(12)9(8)14/h4-5,14H,1-3H3
InChIKeyLEAVKJGUOKDAEU-UHFFFAOYSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-6-chloro-2-hydroxybenzoate?
The IUPAC name of tert-butyl 3-bromo-6-chloro-2-hydroxybenzoate (CID 129132963) is tert-butyl 3-bromo-6-chloro-2-hydroxybenzoate.
What is the SMILES notation for tert-butyl 3-bromo-6-chloro-2-hydroxybenzoate?
The canonical SMILES for tert-butyl 3-bromo-6-chloro-2-hydroxybenzoate is CC(C)(C)OC(=O)c1c(Cl)ccc(Br)c1O.
What is the InChIKey of tert-butyl 3-bromo-6-chloro-2-hydroxybenzoate?
The InChIKey is LEAVKJGUOKDAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO3/c1-11(2,3)16-10(15)8-7(13)5-4-6(12)9(8)14/h4-5,14H,1-3H3.
What are the key properties of tert-butyl 3-bromo-6-chloro-2-hydroxybenzoate?
tert-butyl 3-bromo-6-chloro-2-hydroxybenzoate has a molecular weight of 307.57 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-6-chloro-2-hydroxybenzoate is sourced from PubChem (CID 129132963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).