tert-butyl 2-bromo-6-formylbenzoate

C12H13BrO3 — CID 133059407

IUPACtert-butyl 2-bromo-6-formylbenzoate
SMILESCC(C)(C)OC(=O)c1c(Br)cccc1C=O
InChIInChI=1S/C12H13BrO3/c1-12(2,3)16-11(15)10-8(7-14)5-4-6-9(10)13/h4-7H,1-3H3
InChIKeyXVNVHWUFBGUVFT-UHFFFAOYSA-N
MW285.14 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl 2-bromo-6-formylbenzoate

tert-butyl 2-bromo-6-formylbenzoate (PubChem CID 133059407) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is tert-butyl 2-bromo-6-formylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-bromo-6-formylbenzoate
PubChem CID133059407
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Nametert-butyl 2-bromo-6-formylbenzoate
SMILESCC(C)(C)OC(=O)c1c(Br)cccc1C=O
InChIInChI=1S/C12H13BrO3/c1-12(2,3)16-11(15)10-8(7-14)5-4-6-9(10)13/h4-7H,1-3H3
InChIKeyXVNVHWUFBGUVFT-UHFFFAOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-bromo-4-formylbenzoate
CID 86076284
3-bromo-2-(2-chloropropanoyl)benzaldehyde
CID 130781799
tert-butyl 3-bromo-6-ethoxy-2-formylbenzoate
CID 159777200
tert-butyl 2-(3-bromo-4-formylphenyl)acetate
CID 159968952
tert-butyl (NE)-N-[(2-bromophenyl)methylidene]carbamate
CID 11666353
tert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate
CID 58423167
3-bromo-2-methylbenzaldehyde;methoxymethane
CID 142299321
tert-butyl 2-(2,3-diformylphenoxy)acetate
CID 178004978
tert-butyl 6-fluoro-3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 90274845
tert-butyl 3-(3-formylphenyl)benzoate
CID 155970467
tert-butyl 3-bromo-6-chloro-2-hydroxybenzoate
CID 129132963
tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate
CID 170993430

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-6-formylbenzoate?
The IUPAC name of tert-butyl 2-bromo-6-formylbenzoate (CID 133059407) is tert-butyl 2-bromo-6-formylbenzoate.
What is the SMILES notation for tert-butyl 2-bromo-6-formylbenzoate?
The canonical SMILES for tert-butyl 2-bromo-6-formylbenzoate is CC(C)(C)OC(=O)c1c(Br)cccc1C=O.
What is the InChIKey of tert-butyl 2-bromo-6-formylbenzoate?
The InChIKey is XVNVHWUFBGUVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-12(2,3)16-11(15)10-8(7-14)5-4-6-9(10)13/h4-7H,1-3H3.
What are the key properties of tert-butyl 2-bromo-6-formylbenzoate?
tert-butyl 2-bromo-6-formylbenzoate has a molecular weight of 285.14 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-6-formylbenzoate is sourced from PubChem (CID 133059407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).