tert-butyl 5-nitro-3-phenylindazole-1-carboxylate

C18H17N3O4 — CID 22567248

IUPACtert-butyl 5-nitro-3-phenylindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H17N3O4/c1-18(2,3)25-17(22)20-15-10-9-13(21(23)24)11-14(15)16(19-20)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyNAJCRXIRAAIOAN-UHFFFAOYSA-N
MW339.35 g/mol
LogP4.39
Rot. Bonds2

About tert-butyl 5-nitro-3-phenylindazole-1-carboxylate

tert-butyl 5-nitro-3-phenylindazole-1-carboxylate (PubChem CID 22567248) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is tert-butyl 5-nitro-3-phenylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-nitro-3-phenylindazole-1-carboxylate
PubChem CID22567248
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Nametert-butyl 5-nitro-3-phenylindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H17N3O4/c1-18(2,3)25-17(22)20-15-10-9-13(21(23)24)11-14(15)16(19-20)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyNAJCRXIRAAIOAN-UHFFFAOYSA-N
XLogP4.39
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 5-nitro-3-phenylindazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-nitro-3-phenylindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-nitro-3-phenylindazole-1-carboxylate (CID 22567248) is tert-butyl 5-nitro-3-phenylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-nitro-3-phenylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-nitro-3-phenylindazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of tert-butyl 5-nitro-3-phenylindazole-1-carboxylate?
The InChIKey is NAJCRXIRAAIOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-18(2,3)25-17(22)20-15-10-9-13(21(23)24)11-14(15)16(19-20)12-7-5-4-6-8-12/h4-11H,1-3H3.
What are the key properties of tert-butyl 5-nitro-3-phenylindazole-1-carboxylate?
tert-butyl 5-nitro-3-phenylindazole-1-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-nitro-3-phenylindazole-1-carboxylate is sourced from PubChem (CID 22567248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).