1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene

C37H27BBrCl3N2O6 — CID 161458716

IUPAC1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene
SMILESClc1ccc2c(c1)Cc1ccccc1-2.O=[N+]([O-])c1ccccc1-c1ccc(Cl)cc1.O=[N+]([O-])c1ccccc1Br.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C13H9Cl.C12H8ClNO2.C6H6BClO2.C6H4BrNO2/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13;13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14(15)16;8-6-3-1-5(2-4-6)7(9)10;7-5-3-1-2-4-6(5)8(9)10/h1-6,8H,7H2;1-8H;1-4,9-10H;1-4H
InChIKeyWBMYOVJQFRBWOE-UHFFFAOYSA-N
MW792.71 g/mol
LogP10.20
Rot. Bonds4

About 1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene

1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene (PubChem CID 161458716) has the molecular formula C37H27BBrCl3N2O6 and a molecular weight of 792.71 g/mol. Its IUPAC name is 1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene
PubChem CID161458716
Molecular FormulaC37H27BBrCl3N2O6
Molecular Weight792.71 g/mol
Exact Mass790.02
IUPAC Name1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene
SMILESClc1ccc2c(c1)Cc1ccccc1-2.O=[N+]([O-])c1ccccc1-c1ccc(Cl)cc1.O=[N+]([O-])c1ccccc1Br.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C13H9Cl.C12H8ClNO2.C6H6BClO2.C6H4BrNO2/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13;13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14(15)16;8-6-3-1-5(2-4-6)7(9)10;7-5-3-1-2-4-6(5)8(9)10/h1-6,8H,7H2;1-8H;1-4,9-10H;1-4H
InChIKeyWBMYOVJQFRBWOE-UHFFFAOYSA-N
XLogP10.20
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.71
LogP ≤ 510.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene?
The IUPAC name of 1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene (CID 161458716) is 1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene.
What is the SMILES notation for 1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene?
The canonical SMILES for 1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene is Clc1ccc2c(c1)Cc1ccccc1-2.O=[N+]([O-])c1ccccc1-c1ccc(Cl)cc1.O=[N+]([O-])c1ccccc1Br.OB(O)c1ccc(Cl)cc1.
What is the InChIKey of 1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene?
The InChIKey is WBMYOVJQFRBWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl.C12H8ClNO2.C6H6BClO2.C6H4BrNO2/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13;13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14(15)16;8-6-3-1-5(2-4-6)7(9)10;7-5-3-1-2-4-6(5)8(9)10/h1-6,8H,7H2;1-8H;1-4,9-10H;1-4H.
What are the key properties of 1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene?
1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene has a molecular weight of 792.71 g/mol, XLogP of 10.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-nitrobenzene;2-chloro-9H-fluorene;(4-chlorophenyl)boronic acid;1-(4-chlorophenyl)-2-nitrobenzene is sourced from PubChem (CID 161458716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).