tert-butyl 2-bromo-5-chlorobenzoate

C11H12BrClO2 — CID 59447603

IUPACtert-butyl 2-bromo-5-chlorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C11H12BrClO2/c1-11(2,3)15-10(14)8-6-7(13)4-5-9(8)12/h4-6H,1-3H3
InChIKeyZFBPYMGXXWVDTD-UHFFFAOYSA-N
MW291.57 g/mol
LogP4.06
Rot. Bonds1

About tert-butyl 2-bromo-5-chlorobenzoate

tert-butyl 2-bromo-5-chlorobenzoate (PubChem CID 59447603) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is tert-butyl 2-bromo-5-chlorobenzoate.

Molecular Properties

Compound Nametert-butyl 2-bromo-5-chlorobenzoate
PubChem CID59447603
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Nametert-butyl 2-bromo-5-chlorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C11H12BrClO2/c1-11(2,3)15-10(14)8-6-7(13)4-5-9(8)12/h4-6H,1-3H3
InChIKeyZFBPYMGXXWVDTD-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 2-bromo-5-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-bromo-5-chlorophenyl)-2-oxoacetamide
CID 139220453
(2S)-2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 90988596
2-bromo-5-chloro-N,N-dimethylbenzamide
CID 78851053
2-bromo-5-chloro-3-methylbenzoic acid;methyl 2-bromo-5-chlorobenzoate
CID 157480284
4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane
CID 69126153
tert-butyl 4-bromo-2-chloro-5-chlorosulfonylbenzoate
CID 65397317
ditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate
CID 156782655
tert-butyl 3-bromo-6-chloro-2-hydroxybenzoate
CID 129132963
2-bromo-5-chloro-N-(4-methoxy-2,2-dimethylbutyl)benzamide
CID 104625413
tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate
CID 119081516
tert-butyl 3,5-dibromo-2-hydroxybenzoate
CID 15931183
tert-butyl 1-amino-4-bromo-3-chloroindole-7-carboxylate
CID 174365549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-5-chlorobenzoate?
The IUPAC name of tert-butyl 2-bromo-5-chlorobenzoate (CID 59447603) is tert-butyl 2-bromo-5-chlorobenzoate.
What is the SMILES notation for tert-butyl 2-bromo-5-chlorobenzoate?
The canonical SMILES for tert-butyl 2-bromo-5-chlorobenzoate is CC(C)(C)OC(=O)c1cc(Cl)ccc1Br.
What is the InChIKey of tert-butyl 2-bromo-5-chlorobenzoate?
The InChIKey is ZFBPYMGXXWVDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c1-11(2,3)15-10(14)8-6-7(13)4-5-9(8)12/h4-6H,1-3H3.
What are the key properties of tert-butyl 2-bromo-5-chlorobenzoate?
tert-butyl 2-bromo-5-chlorobenzoate has a molecular weight of 291.57 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-5-chlorobenzoate is sourced from PubChem (CID 59447603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).