tert-butyl (3,5-diaminoindazol-1-yl) carbonate

C12H16N4O3 — CID 68844686

IUPACtert-butyl (3,5-diaminoindazol-1-yl) carbonate
SMILESCC(C)(C)OC(=O)On1nc(N)c2cc(N)ccc21
InChIInChI=1S/C12H16N4O3/c1-12(2,3)18-11(17)19-16-9-5-4-7(13)6-8(9)10(14)15-16/h4-6H,13H2,1-3H3,(H2,14,15)
InChIKeyCSJGLVZHRHROMI-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.56
Rot. Bonds1

About tert-butyl (3,5-diaminoindazol-1-yl) carbonate

tert-butyl (3,5-diaminoindazol-1-yl) carbonate (PubChem CID 68844686) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is tert-butyl (3,5-diaminoindazol-1-yl) carbonate.

Molecular Properties

Compound Nametert-butyl (3,5-diaminoindazol-1-yl) carbonate
PubChem CID68844686
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC Nametert-butyl (3,5-diaminoindazol-1-yl) carbonate
SMILESCC(C)(C)OC(=O)On1nc(N)c2cc(N)ccc21
InChIInChI=1S/C12H16N4O3/c1-12(2,3)18-11(17)19-16-9-5-4-7(13)6-8(9)10(14)15-16/h4-6H,13H2,1-3H3,(H2,14,15)
InChIKeyCSJGLVZHRHROMI-UHFFFAOYSA-N
XLogP1.56
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3,5-diaminoindazol-1-yl) carbonate?
The IUPAC name of tert-butyl (3,5-diaminoindazol-1-yl) carbonate (CID 68844686) is tert-butyl (3,5-diaminoindazol-1-yl) carbonate.
What is the SMILES notation for tert-butyl (3,5-diaminoindazol-1-yl) carbonate?
The canonical SMILES for tert-butyl (3,5-diaminoindazol-1-yl) carbonate is CC(C)(C)OC(=O)On1nc(N)c2cc(N)ccc21.
What is the InChIKey of tert-butyl (3,5-diaminoindazol-1-yl) carbonate?
The InChIKey is CSJGLVZHRHROMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-12(2,3)18-11(17)19-16-9-5-4-7(13)6-8(9)10(14)15-16/h4-6H,13H2,1-3H3,(H2,14,15).
What are the key properties of tert-butyl (3,5-diaminoindazol-1-yl) carbonate?
tert-butyl (3,5-diaminoindazol-1-yl) carbonate has a molecular weight of 264.29 g/mol, XLogP of 1.56, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3,5-diaminoindazol-1-yl) carbonate is sourced from PubChem (CID 68844686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).