3-bromo-5,6-dinitro-1H-isoindole;3-bromo-5,6-dinitro-1-tritylindazole

C34H21Br2N7O8 — CID 157496633

IUPAC3-bromo-5,6-dinitro-1H-isoindole;3-bromo-5,6-dinitro-1-tritylindazole
SMILESO=[N+]([O-])c1cc2c(Br)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-].O=[N+]([O-])c1cc2c(cc1[N+](=O)[O-])C(Br)=NC2
InChIInChI=1S/C26H17BrN4O4.C8H4BrN3O4/c27-25-21-16-23(30(32)33)24(31(34)35)17-22(21)29(28-25)26(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;9-8-5-2-7(12(15)16)6(11(13)14)1-4(5)3-10-8/h1-17H;1-2H,3H2
InChIKeyBXXKIMQFXBKYJJ-UHFFFAOYSA-N
MW815.39 g/mol
LogP8.61
Rot. Bonds8

About 3-bromo-5,6-dinitro-1H-isoindole;3-bromo-5,6-dinitro-1-tritylindazole

3-bromo-5,6-dinitro-1H-isoindole;3-bromo-5,6-dinitro-1-tritylindazole (PubChem CID 157496633) has the molecular formula C34H21Br2N7O8 and a molecular weight of 815.39 g/mol. Its IUPAC name is 3-bromo-5,6-dinitro-1H-isoindole;3-bromo-5,6-dinitro-1-tritylindazole.

Molecular Properties

Compound Name3-bromo-5,6-dinitro-1H-isoindole;3-bromo-5,6-dinitro-1-tritylindazole
PubChem CID157496633
Molecular FormulaC34H21Br2N7O8
Molecular Weight815.39 g/mol
Exact Mass812.98
IUPAC Name3-bromo-5,6-dinitro-1H-isoindole;3-bromo-5,6-dinitro-1-tritylindazole
SMILESO=[N+]([O-])c1cc2c(Br)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-].O=[N+]([O-])c1cc2c(cc1[N+](=O)[O-])C(Br)=NC2
InChIInChI=1S/C26H17BrN4O4.C8H4BrN3O4/c27-25-21-16-23(30(32)33)24(31(34)35)17-22(21)29(28-25)26(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;9-8-5-2-7(12(15)16)6(11(13)14)1-4(5)3-10-8/h1-17H;1-2H,3H2
InChIKeyBXXKIMQFXBKYJJ-UHFFFAOYSA-N
XLogP8.61
TPSA202.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.39
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-bromo-5,6-dinitro-1H-isoindole;3-bromo-5,6-dinitro-1-tritylindazole 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 3-bromo-5,6-dinitro-1H-isoindole;3-bromo-5,6-dinitro-1-tritylindazole?
The IUPAC name of 3-bromo-5,6-dinitro-1H-isoindole;3-bromo-5,6-dinitro-1-tritylindazole (CID 157496633) is 3-bromo-5,6-dinitro-1H-isoindole;3-bromo-5,6-dinitro-1-tritylindazole.
What is the SMILES notation for 3-bromo-5,6-dinitro-1H-isoindole;3-bromo-5,6-dinitro-1-tritylindazole?
The canonical SMILES for 3-bromo-5,6-dinitro-1H-isoindole;3-bromo-5,6-dinitro-1-tritylindazole is O=[N+]([O-])c1cc2c(Br)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-].O=[N+]([O-])c1cc2c(cc1[N+](=O)[O-])C(Br)=NC2.
What is the InChIKey of 3-bromo-5,6-dinitro-1H-isoindole;3-bromo-5,6-dinitro-1-tritylindazole?
The InChIKey is BXXKIMQFXBKYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrN4O4.C8H4BrN3O4/c27-25-21-16-23(30(32)33)24(31(34)35)17-22(21)29(28-25)26(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;9-8-5-2-7(12(15)16)6(11(13)14)1-4(5)3-10-8/h1-17H;1-2H,3H2.
What are the key properties of 3-bromo-5,6-dinitro-1H-isoindole;3-bromo-5,6-dinitro-1-tritylindazole?
3-bromo-5,6-dinitro-1H-isoindole;3-bromo-5,6-dinitro-1-tritylindazole has a molecular weight of 815.39 g/mol, XLogP of 8.61, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5,6-dinitro-1H-isoindole;3-bromo-5,6-dinitro-1-tritylindazole is sourced from PubChem (CID 157496633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).