tert-butyl 3-(bromomethyl)-4-(3,5-dicyanophenoxy)indazole-1-carboxylate

C21H17BrN4O3 — CID 25223202

IUPACtert-butyl 3-(bromomethyl)-4-(3,5-dicyanophenoxy)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(CBr)c2c(Oc3cc(C#N)cc(C#N)c3)cccc21
InChIInChI=1S/C21H17BrN4O3/c1-21(2,3)29-20(27)26-17-5-4-6-18(19(17)16(10-22)25-26)28-15-8-13(11-23)7-14(9-15)12-24/h4-9H,10H2,1-3H3
InChIKeyCOSCTTAKOGFACD-UHFFFAOYSA-N
MW453.30 g/mol
LogP5.25
Rot. Bonds3

About tert-butyl 3-(bromomethyl)-4-(3,5-dicyanophenoxy)indazole-1-carboxylate

tert-butyl 3-(bromomethyl)-4-(3,5-dicyanophenoxy)indazole-1-carboxylate (PubChem CID 25223202) has the molecular formula C21H17BrN4O3 and a molecular weight of 453.30 g/mol. Its IUPAC name is tert-butyl 3-(bromomethyl)-4-(3,5-dicyanophenoxy)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(bromomethyl)-4-(3,5-dicyanophenoxy)indazole-1-carboxylate
PubChem CID25223202
Molecular FormulaC21H17BrN4O3
Molecular Weight453.30 g/mol
Exact Mass452.05
IUPAC Nametert-butyl 3-(bromomethyl)-4-(3,5-dicyanophenoxy)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(CBr)c2c(Oc3cc(C#N)cc(C#N)c3)cccc21
InChIInChI=1S/C21H17BrN4O3/c1-21(2,3)29-20(27)26-17-5-4-6-18(19(17)16(10-22)25-26)28-15-8-13(11-23)7-14(9-15)12-24/h4-9H,10H2,1-3H3
InChIKeyCOSCTTAKOGFACD-UHFFFAOYSA-N
XLogP5.25
TPSA100.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.30
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(bromomethyl)-4-(3,5-dicyanophenoxy)indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(bromomethyl)-4-(3,5-dicyanophenoxy)indazole-1-carboxylate (CID 25223202) is tert-butyl 3-(bromomethyl)-4-(3,5-dicyanophenoxy)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(bromomethyl)-4-(3,5-dicyanophenoxy)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(bromomethyl)-4-(3,5-dicyanophenoxy)indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(CBr)c2c(Oc3cc(C#N)cc(C#N)c3)cccc21.
What is the InChIKey of tert-butyl 3-(bromomethyl)-4-(3,5-dicyanophenoxy)indazole-1-carboxylate?
The InChIKey is COSCTTAKOGFACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3/c1-21(2,3)29-20(27)26-17-5-4-6-18(19(17)16(10-22)25-26)28-15-8-13(11-23)7-14(9-15)12-24/h4-9H,10H2,1-3H3.
What are the key properties of tert-butyl 3-(bromomethyl)-4-(3,5-dicyanophenoxy)indazole-1-carboxylate?
tert-butyl 3-(bromomethyl)-4-(3,5-dicyanophenoxy)indazole-1-carboxylate has a molecular weight of 453.30 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(bromomethyl)-4-(3,5-dicyanophenoxy)indazole-1-carboxylate is sourced from PubChem (CID 25223202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).