tert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate

C13H16BrN3O2 — CID 155977865

IUPACtert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1nc(N)c2ccc(Br)cc21
InChIInChI=1S/C13H16BrN3O2/c1-13(2,3)19-11(18)7-17-10-6-8(14)4-5-9(10)12(15)16-17/h4-6H,7H2,1-3H3,(H2,15,16)
InChIKeyXWAPROLPMRVGAH-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.72
Rot. Bonds2

About tert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate

tert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate (PubChem CID 155977865) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is tert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate
PubChem CID155977865
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Nametert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1nc(N)c2ccc(Br)cc21
InChIInChI=1S/C13H16BrN3O2/c1-13(2,3)19-11(18)7-17-10-6-8(14)4-5-9(10)12(15)16-17/h4-6H,7H2,1-3H3,(H2,15,16)
InChIKeyXWAPROLPMRVGAH-UHFFFAOYSA-N
XLogP2.72
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate (CID 155977865) is tert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate is CC(C)(C)OC(=O)Cn1nc(N)c2ccc(Br)cc21.
What is the InChIKey of tert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate?
The InChIKey is XWAPROLPMRVGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-13(2,3)19-11(18)7-17-10-6-8(14)4-5-9(10)12(15)16-17/h4-6H,7H2,1-3H3,(H2,15,16).
What are the key properties of tert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate?
tert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate has a molecular weight of 326.19 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate is sourced from PubChem (CID 155977865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).