tert-butyl 2-(5-chloro-3-iodoindazol-1-yl)acetate

C13H14ClIN2O2 — CID 129217032

IUPACtert-butyl 2-(5-chloro-3-iodoindazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1nc(I)c2cc(Cl)ccc21
InChIInChI=1S/C13H14ClIN2O2/c1-13(2,3)19-11(18)7-17-10-5-4-8(14)6-9(10)12(15)16-17/h4-6H,7H2,1-3H3
InChIKeyUTAFHWGHMZFCQM-UHFFFAOYSA-N
MW392.62 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl 2-(5-chloro-3-iodoindazol-1-yl)acetate

tert-butyl 2-(5-chloro-3-iodoindazol-1-yl)acetate (PubChem CID 129217032) has the molecular formula C13H14ClIN2O2 and a molecular weight of 392.62 g/mol. Its IUPAC name is tert-butyl 2-(5-chloro-3-iodoindazol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-chloro-3-iodoindazol-1-yl)acetate
PubChem CID129217032
Molecular FormulaC13H14ClIN2O2
Molecular Weight392.62 g/mol
Exact Mass391.98
IUPAC Nametert-butyl 2-(5-chloro-3-iodoindazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1nc(I)c2cc(Cl)ccc21
InChIInChI=1S/C13H14ClIN2O2/c1-13(2,3)19-11(18)7-17-10-5-4-8(14)6-9(10)12(15)16-17/h4-6H,7H2,1-3H3
InChIKeyUTAFHWGHMZFCQM-UHFFFAOYSA-N
XLogP3.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.62
LogP ≤ 53.64
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 2-(5-chloro-3-iodoindazol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(5-chloro-3-iodoindazol-1-yl)acetate (CID 129217032) is tert-butyl 2-(5-chloro-3-iodoindazol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-chloro-3-iodoindazol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-chloro-3-iodoindazol-1-yl)acetate is CC(C)(C)OC(=O)Cn1nc(I)c2cc(Cl)ccc21.
What is the InChIKey of tert-butyl 2-(5-chloro-3-iodoindazol-1-yl)acetate?
The InChIKey is UTAFHWGHMZFCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClIN2O2/c1-13(2,3)19-11(18)7-17-10-5-4-8(14)6-9(10)12(15)16-17/h4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 2-(5-chloro-3-iodoindazol-1-yl)acetate?
tert-butyl 2-(5-chloro-3-iodoindazol-1-yl)acetate has a molecular weight of 392.62 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-chloro-3-iodoindazol-1-yl)acetate is sourced from PubChem (CID 129217032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).