tert-butyl 5-bromoindazole-1-carboxylate

C12H13BrN2O2 — CID 22832025

IUPACtert-butyl 5-bromoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(Br)ccc21
InChIInChI=1S/C12H13BrN2O2/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15/h4-7H,1-3H3
InChIKeyCAQGDWLRIQCXSP-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.58
Rot. Bonds

About tert-butyl 5-bromoindazole-1-carboxylate

tert-butyl 5-bromoindazole-1-carboxylate (PubChem CID 22832025) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is tert-butyl 5-bromoindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromoindazole-1-carboxylate
PubChem CID22832025
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Nametert-butyl 5-bromoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(Br)ccc21
InChIInChI=1S/C12H13BrN2O2/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15/h4-7H,1-3H3
InChIKeyCAQGDWLRIQCXSP-UHFFFAOYSA-N
XLogP3.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromoindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromoindazole-1-carboxylate (CID 22832025) is tert-butyl 5-bromoindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromoindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromoindazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21.
What is the InChIKey of tert-butyl 5-bromoindazole-1-carboxylate?
The InChIKey is CAQGDWLRIQCXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15/h4-7H,1-3H3.
What are the key properties of tert-butyl 5-bromoindazole-1-carboxylate?
tert-butyl 5-bromoindazole-1-carboxylate has a molecular weight of 297.15 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromoindazole-1-carboxylate is sourced from PubChem (CID 22832025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).