(2-bromophenyl)boronic acid;1-(2-bromophenyl)-2-nitrobenzene;1-iodo-2-nitrobenzene

C24H18BBr2IN2O6 — CID 159481445

IUPAC(2-bromophenyl)boronic acid;1-(2-bromophenyl)-2-nitrobenzene;1-iodo-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1-c1ccccc1Br.O=[N+]([O-])c1ccccc1I.OB(O)c1ccccc1Br
InChIInChI=1S/C12H8BrNO2.C6H6BBrO2.C6H4INO2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(15)16;8-6-4-2-1-3-5(6)7(9)10;7-5-3-1-2-4-6(5)8(9)10/h1-8H;1-4,9-10H;1-4H
InChIKeyLXBACRALHVKEKU-UHFFFAOYSA-N
MW727.94 g/mol
LogP6.35
Rot. Bonds4

About (2-bromophenyl)boronic acid;1-(2-bromophenyl)-2-nitrobenzene;1-iodo-2-nitrobenzene

(2-bromophenyl)boronic acid;1-(2-bromophenyl)-2-nitrobenzene;1-iodo-2-nitrobenzene (PubChem CID 159481445) has the molecular formula C24H18BBr2IN2O6 and a molecular weight of 727.94 g/mol. Its IUPAC name is (2-bromophenyl)boronic acid;1-(2-bromophenyl)-2-nitrobenzene;1-iodo-2-nitrobenzene.

Molecular Properties

Compound Name(2-bromophenyl)boronic acid;1-(2-bromophenyl)-2-nitrobenzene;1-iodo-2-nitrobenzene
PubChem CID159481445
Molecular FormulaC24H18BBr2IN2O6
Molecular Weight727.94 g/mol
Exact Mass725.87
IUPAC Name(2-bromophenyl)boronic acid;1-(2-bromophenyl)-2-nitrobenzene;1-iodo-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1-c1ccccc1Br.O=[N+]([O-])c1ccccc1I.OB(O)c1ccccc1Br
InChIInChI=1S/C12H8BrNO2.C6H6BBrO2.C6H4INO2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(15)16;8-6-4-2-1-3-5(6)7(9)10;7-5-3-1-2-4-6(5)8(9)10/h1-8H;1-4,9-10H;1-4H
InChIKeyLXBACRALHVKEKU-UHFFFAOYSA-N
XLogP6.35
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.94
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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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Related Compounds

4-bromo-1-iodo-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)naphthalene;naphthalen-1-ylboronic acid
CID 159476549
1-bromo-5-(2-nitrophenyl)naphthalene
CID 118332360
1-bromospiro[fluorene-9,9'-xanthene];(2-nitrophenyl)boronic acid;1-(2-nitrophenyl)spiro[fluorene-9,9'-xanthene]
CID 157178367
1-bromo-2-nitrobenzene;ethane
CID 91072043
1-bromo-2-nitrobenzene
CID 158366116
1-bromo-2-nitrobenzene;propan-2-one
CID 46911798
2-bromo-4-chloro-1-(2-nitrophenyl)benzene
CID 162775338
(2-hydroxy-3-nitrophenyl)boronic acid
CID 91825807
1-methyl-4-(2-nitrophenyl)naphthalene
CID 66585246
1-bromo-3-iodo-2-nitrobenzene
CID 66891034
2-bromobenzoic acid;2-nitrobenzoic acid
CID 67658620
1-benzothiophen-2-ylboronic acid;1-bromo-2-nitrobenzene;2-(2-nitrophenyl)-1-benzothiophene
CID 159158265

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)boronic acid;1-(2-bromophenyl)-2-nitrobenzene;1-iodo-2-nitrobenzene?
The IUPAC name of (2-bromophenyl)boronic acid;1-(2-bromophenyl)-2-nitrobenzene;1-iodo-2-nitrobenzene (CID 159481445) is (2-bromophenyl)boronic acid;1-(2-bromophenyl)-2-nitrobenzene;1-iodo-2-nitrobenzene.
What is the SMILES notation for (2-bromophenyl)boronic acid;1-(2-bromophenyl)-2-nitrobenzene;1-iodo-2-nitrobenzene?
The canonical SMILES for (2-bromophenyl)boronic acid;1-(2-bromophenyl)-2-nitrobenzene;1-iodo-2-nitrobenzene is O=[N+]([O-])c1ccccc1-c1ccccc1Br.O=[N+]([O-])c1ccccc1I.OB(O)c1ccccc1Br.
What is the InChIKey of (2-bromophenyl)boronic acid;1-(2-bromophenyl)-2-nitrobenzene;1-iodo-2-nitrobenzene?
The InChIKey is LXBACRALHVKEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO2.C6H6BBrO2.C6H4INO2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(15)16;8-6-4-2-1-3-5(6)7(9)10;7-5-3-1-2-4-6(5)8(9)10/h1-8H;1-4,9-10H;1-4H.
What are the key properties of (2-bromophenyl)boronic acid;1-(2-bromophenyl)-2-nitrobenzene;1-iodo-2-nitrobenzene?
(2-bromophenyl)boronic acid;1-(2-bromophenyl)-2-nitrobenzene;1-iodo-2-nitrobenzene has a molecular weight of 727.94 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)boronic acid;1-(2-bromophenyl)-2-nitrobenzene;1-iodo-2-nitrobenzene is sourced from PubChem (CID 159481445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).