tert-butyl 3-bromo-2-deuterio-5-iodobenzoate

C11H12BrIO2 — CID 87797451

IUPACtert-butyl 3-bromo-2-deuterio-5-iodobenzoate
SMILES[2H]c1c(Br)cc(I)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C11H12BrIO2/c1-11(2,3)15-10(14)7-4-8(12)6-9(13)5-7/h4-6H,1-3H3/i4D
InChIKeyAREWIKXENJBJKN-QYKNYGDISA-N
MW384.03 g/mol
LogP4.01
Rot. Bonds1

About tert-butyl 3-bromo-2-deuterio-5-iodobenzoate

tert-butyl 3-bromo-2-deuterio-5-iodobenzoate (PubChem CID 87797451) has the molecular formula C11H12BrIO2 and a molecular weight of 384.03 g/mol. Its IUPAC name is tert-butyl 3-bromo-2-deuterio-5-iodobenzoate.

Molecular Properties

Compound Nametert-butyl 3-bromo-2-deuterio-5-iodobenzoate
PubChem CID87797451
Molecular FormulaC11H12BrIO2
Molecular Weight384.03 g/mol
Exact Mass382.91
IUPAC Nametert-butyl 3-bromo-2-deuterio-5-iodobenzoate
SMILES[2H]c1c(Br)cc(I)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C11H12BrIO2/c1-11(2,3)15-10(14)7-4-8(12)6-9(13)5-7/h4-6H,1-3H3/i4D
InChIKeyAREWIKXENJBJKN-QYKNYGDISA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.03
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-iodobenzoate
CID 18386959
tert-butyl 3,5-dibromo-4-methylbenzoate
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tert-butyl 3-bromo-5-(1-fluoroethenyl)benzoate
CID 155586673
tert-butyl 5-bromothiophene-3-carboxylate
CID 79496398
tert-butyl 2-bromo-5-iodopyridine-3-carboxylate
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tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate
CID 18647963
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
potassium;tert-butyl 3-bromo-5-formylbenzoate;bromide
CID 172865916
tert-butyl 3,5-dicarbonochloridoylbenzoate
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ditert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 24728886
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-2-deuterio-5-iodobenzoate?
The IUPAC name of tert-butyl 3-bromo-2-deuterio-5-iodobenzoate (CID 87797451) is tert-butyl 3-bromo-2-deuterio-5-iodobenzoate.
What is the SMILES notation for tert-butyl 3-bromo-2-deuterio-5-iodobenzoate?
The canonical SMILES for tert-butyl 3-bromo-2-deuterio-5-iodobenzoate is [2H]c1c(Br)cc(I)cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-bromo-2-deuterio-5-iodobenzoate?
The InChIKey is AREWIKXENJBJKN-QYKNYGDISA-N. The full InChI is InChI=1S/C11H12BrIO2/c1-11(2,3)15-10(14)7-4-8(12)6-9(13)5-7/h4-6H,1-3H3/i4D.
What are the key properties of tert-butyl 3-bromo-2-deuterio-5-iodobenzoate?
tert-butyl 3-bromo-2-deuterio-5-iodobenzoate has a molecular weight of 384.03 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-2-deuterio-5-iodobenzoate is sourced from PubChem (CID 87797451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).