3-bromo-6-(bromomethyl)-5-nitro-1-tritylindazole

C27H19Br2N3O2 — CID 66940156

IUPAC3-bromo-6-(bromomethyl)-5-nitro-1-tritylindazole
SMILESO=[N+]([O-])c1cc2c(Br)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1CBr
InChIInChI=1S/C27H19Br2N3O2/c28-18-19-16-25-23(17-24(19)32(33)34)26(29)30-31(25)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17H,18H2
InChIKeyMYWLCZHGVCSMGS-UHFFFAOYSA-N
MW577.28 g/mol
LogP7.44
Rot. Bonds6

About 3-bromo-6-(bromomethyl)-5-nitro-1-tritylindazole

3-bromo-6-(bromomethyl)-5-nitro-1-tritylindazole (PubChem CID 66940156) has the molecular formula C27H19Br2N3O2 and a molecular weight of 577.28 g/mol. Its IUPAC name is 3-bromo-6-(bromomethyl)-5-nitro-1-tritylindazole.

Molecular Properties

Compound Name3-bromo-6-(bromomethyl)-5-nitro-1-tritylindazole
PubChem CID66940156
Molecular FormulaC27H19Br2N3O2
Molecular Weight577.28 g/mol
Exact Mass574.98
IUPAC Name3-bromo-6-(bromomethyl)-5-nitro-1-tritylindazole
SMILESO=[N+]([O-])c1cc2c(Br)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1CBr
InChIInChI=1S/C27H19Br2N3O2/c28-18-19-16-25-23(17-24(19)32(33)34)26(29)30-31(25)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17H,18H2
InChIKeyMYWLCZHGVCSMGS-UHFFFAOYSA-N
XLogP7.44
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.28
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(bromomethyl)-5-nitro-1-tritylindazole?
The IUPAC name of 3-bromo-6-(bromomethyl)-5-nitro-1-tritylindazole (CID 66940156) is 3-bromo-6-(bromomethyl)-5-nitro-1-tritylindazole.
What is the SMILES notation for 3-bromo-6-(bromomethyl)-5-nitro-1-tritylindazole?
The canonical SMILES for 3-bromo-6-(bromomethyl)-5-nitro-1-tritylindazole is O=[N+]([O-])c1cc2c(Br)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1CBr.
What is the InChIKey of 3-bromo-6-(bromomethyl)-5-nitro-1-tritylindazole?
The InChIKey is MYWLCZHGVCSMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Br2N3O2/c28-18-19-16-25-23(17-24(19)32(33)34)26(29)30-31(25)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17H,18H2.
What are the key properties of 3-bromo-6-(bromomethyl)-5-nitro-1-tritylindazole?
3-bromo-6-(bromomethyl)-5-nitro-1-tritylindazole has a molecular weight of 577.28 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(bromomethyl)-5-nitro-1-tritylindazole is sourced from PubChem (CID 66940156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).