tert-butyl 2-bromo-3-iodosulfanyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate

C11H13BrINO2S — CID 142544046

IUPACtert-butyl 2-bromo-3-iodosulfanyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CC1C(SI)=C2Br
InChIInChI=1S/C11H13BrINO2S/c1-11(2,3)16-10(15)14-6-4-5-7(14)9(17-13)8(6)12/h4-7H,1-3H3
InChIKeyBNILXKLWRGQKEP-UHFFFAOYSA-N
MW430.11 g/mol
LogP4.23
Rot. Bonds1

About tert-butyl 2-bromo-3-iodosulfanyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate

tert-butyl 2-bromo-3-iodosulfanyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate (PubChem CID 142544046) has the molecular formula C11H13BrINO2S and a molecular weight of 430.11 g/mol. Its IUPAC name is tert-butyl 2-bromo-3-iodosulfanyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-3-iodosulfanyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
PubChem CID142544046
Molecular FormulaC11H13BrINO2S
Molecular Weight430.11 g/mol
Exact Mass428.89
IUPAC Nametert-butyl 2-bromo-3-iodosulfanyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CC1C(SI)=C2Br
InChIInChI=1S/C11H13BrINO2S/c1-11(2,3)16-10(15)14-6-4-5-7(14)9(17-13)8(6)12/h4-7H,1-3H3
InChIKeyBNILXKLWRGQKEP-UHFFFAOYSA-N
XLogP4.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.11
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-bromo-3-iodosulfanyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate with MolForge

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Related Compounds

tert-butyl 2,5-dimethyl-2,5-dihydropyrrole-1-carboxylate
CID 133054170
tert-butyl 3,5-dibromo-1,4-oxazine-4-carboxylate
CID 172993655
tert-butyl 2,4-dimethyl-3-oxoazetidine-1-carboxylate
CID 135392142
1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate
CID 11414924
tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 153386486
1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 11197438
tert-butyl (1R,5R)-2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate
CID 10378071
tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 91885346
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
ditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 101231607
tert-butyl (2S)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
CID 134934834

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-3-iodosulfanyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The IUPAC name of tert-butyl 2-bromo-3-iodosulfanyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate (CID 142544046) is tert-butyl 2-bromo-3-iodosulfanyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-3-iodosulfanyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-3-iodosulfanyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate is CC(C)(C)OC(=O)N1C2C=CC1C(SI)=C2Br.
What is the InChIKey of tert-butyl 2-bromo-3-iodosulfanyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The InChIKey is BNILXKLWRGQKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrINO2S/c1-11(2,3)16-10(15)14-6-4-5-7(14)9(17-13)8(6)12/h4-7H,1-3H3.
What are the key properties of tert-butyl 2-bromo-3-iodosulfanyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
tert-butyl 2-bromo-3-iodosulfanyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate has a molecular weight of 430.11 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-3-iodosulfanyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate is sourced from PubChem (CID 142544046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).