tert-butyl 2-(3-cyano-6-hydroxyindazol-1-yl)acetate

C14H15N3O3 — CID 137147204

IUPACtert-butyl 2-(3-cyano-6-hydroxyindazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1nc(C#N)c2ccc(O)cc21
InChIInChI=1S/C14H15N3O3/c1-14(2,3)20-13(19)8-17-12-6-9(18)4-5-10(12)11(7-15)16-17/h4-6,18H,8H2,1-3H3
InChIKeyBGQIVHWJKOUNKN-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.96
Rot. Bonds2

About tert-butyl 2-(3-cyano-6-hydroxyindazol-1-yl)acetate

tert-butyl 2-(3-cyano-6-hydroxyindazol-1-yl)acetate (PubChem CID 137147204) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is tert-butyl 2-(3-cyano-6-hydroxyindazol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-cyano-6-hydroxyindazol-1-yl)acetate
PubChem CID137147204
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Nametert-butyl 2-(3-cyano-6-hydroxyindazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1nc(C#N)c2ccc(O)cc21
InChIInChI=1S/C14H15N3O3/c1-14(2,3)20-13(19)8-17-12-6-9(18)4-5-10(12)11(7-15)16-17/h4-6,18H,8H2,1-3H3
InChIKeyBGQIVHWJKOUNKN-UHFFFAOYSA-N
XLogP1.96
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-cyano-6-hydroxyindazol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(3-cyano-6-hydroxyindazol-1-yl)acetate (CID 137147204) is tert-butyl 2-(3-cyano-6-hydroxyindazol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-cyano-6-hydroxyindazol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-cyano-6-hydroxyindazol-1-yl)acetate is CC(C)(C)OC(=O)Cn1nc(C#N)c2ccc(O)cc21.
What is the InChIKey of tert-butyl 2-(3-cyano-6-hydroxyindazol-1-yl)acetate?
The InChIKey is BGQIVHWJKOUNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-14(2,3)20-13(19)8-17-12-6-9(18)4-5-10(12)11(7-15)16-17/h4-6,18H,8H2,1-3H3.
What are the key properties of tert-butyl 2-(3-cyano-6-hydroxyindazol-1-yl)acetate?
tert-butyl 2-(3-cyano-6-hydroxyindazol-1-yl)acetate has a molecular weight of 273.29 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-cyano-6-hydroxyindazol-1-yl)acetate is sourced from PubChem (CID 137147204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).