tert-butyl 5-bromo-3-iodoindazole-1-carboxylate

C12H12BrIN2O2 — CID 53439660

IUPACtert-butyl 5-bromo-3-iodoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(I)c2cc(Br)ccc21
InChIInChI=1S/C12H12BrIN2O2/c1-12(2,3)18-11(17)16-9-5-4-7(13)6-8(9)10(14)15-16/h4-6H,1-3H3
InChIKeyRUXGCTDRNQBDSV-UHFFFAOYSA-N
MW423.05 g/mol
LogP4.19
Rot. Bonds

About tert-butyl 5-bromo-3-iodoindazole-1-carboxylate

tert-butyl 5-bromo-3-iodoindazole-1-carboxylate (PubChem CID 53439660) has the molecular formula C12H12BrIN2O2 and a molecular weight of 423.05 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-iodoindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-iodoindazole-1-carboxylate
PubChem CID53439660
Molecular FormulaC12H12BrIN2O2
Molecular Weight423.05 g/mol
Exact Mass421.91
IUPAC Nametert-butyl 5-bromo-3-iodoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(I)c2cc(Br)ccc21
InChIInChI=1S/C12H12BrIN2O2/c1-12(2,3)18-11(17)16-9-5-4-7(13)6-8(9)10(14)15-16/h4-6H,1-3H3
InChIKeyRUXGCTDRNQBDSV-UHFFFAOYSA-N
XLogP4.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.05
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-iodoindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-iodoindazole-1-carboxylate (CID 53439660) is tert-butyl 5-bromo-3-iodoindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-iodoindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-iodoindazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(I)c2cc(Br)ccc21.
What is the InChIKey of tert-butyl 5-bromo-3-iodoindazole-1-carboxylate?
The InChIKey is RUXGCTDRNQBDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrIN2O2/c1-12(2,3)18-11(17)16-9-5-4-7(13)6-8(9)10(14)15-16/h4-6H,1-3H3.
What are the key properties of tert-butyl 5-bromo-3-iodoindazole-1-carboxylate?
tert-butyl 5-bromo-3-iodoindazole-1-carboxylate has a molecular weight of 423.05 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-iodoindazole-1-carboxylate is sourced from PubChem (CID 53439660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).