tert-butyl 4-(2-fluoro-4-iodoanilino)-5-nitroindazole-1-carboxylate

C18H16FIN4O4 — CID 67083679

IUPACtert-butyl 4-(2-fluoro-4-iodoanilino)-5-nitroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(Nc3ccc(I)cc3F)c([N+](=O)[O-])ccc21
InChIInChI=1S/C18H16FIN4O4/c1-18(2,3)28-17(25)23-14-6-7-15(24(26)27)16(11(14)9-21-23)22-13-5-4-10(20)8-12(13)19/h4-9,22H,1-3H3
InChIKeyUYIMRTKWJNXKNX-UHFFFAOYSA-N
MW498.25 g/mol
LogP5.22
Rot. Bonds3

About tert-butyl 4-(2-fluoro-4-iodoanilino)-5-nitroindazole-1-carboxylate

tert-butyl 4-(2-fluoro-4-iodoanilino)-5-nitroindazole-1-carboxylate (PubChem CID 67083679) has the molecular formula C18H16FIN4O4 and a molecular weight of 498.25 g/mol. Its IUPAC name is tert-butyl 4-(2-fluoro-4-iodoanilino)-5-nitroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-fluoro-4-iodoanilino)-5-nitroindazole-1-carboxylate
PubChem CID67083679
Molecular FormulaC18H16FIN4O4
Molecular Weight498.25 g/mol
Exact Mass498.02
IUPAC Nametert-butyl 4-(2-fluoro-4-iodoanilino)-5-nitroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(Nc3ccc(I)cc3F)c([N+](=O)[O-])ccc21
InChIInChI=1S/C18H16FIN4O4/c1-18(2,3)28-17(25)23-14-6-7-15(24(26)27)16(11(14)9-21-23)22-13-5-4-10(20)8-12(13)19/h4-9,22H,1-3H3
InChIKeyUYIMRTKWJNXKNX-UHFFFAOYSA-N
XLogP5.22
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.25
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-fluoro-4-iodoanilino)-5-nitroindazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-fluoro-4-iodoanilino)-5-nitroindazole-1-carboxylate (CID 67083679) is tert-butyl 4-(2-fluoro-4-iodoanilino)-5-nitroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-fluoro-4-iodoanilino)-5-nitroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-fluoro-4-iodoanilino)-5-nitroindazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2c(Nc3ccc(I)cc3F)c([N+](=O)[O-])ccc21.
What is the InChIKey of tert-butyl 4-(2-fluoro-4-iodoanilino)-5-nitroindazole-1-carboxylate?
The InChIKey is UYIMRTKWJNXKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FIN4O4/c1-18(2,3)28-17(25)23-14-6-7-15(24(26)27)16(11(14)9-21-23)22-13-5-4-10(20)8-12(13)19/h4-9,22H,1-3H3.
What are the key properties of tert-butyl 4-(2-fluoro-4-iodoanilino)-5-nitroindazole-1-carboxylate?
tert-butyl 4-(2-fluoro-4-iodoanilino)-5-nitroindazole-1-carboxylate has a molecular weight of 498.25 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-fluoro-4-iodoanilino)-5-nitroindazole-1-carboxylate is sourced from PubChem (CID 67083679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).