4-bromo-1-iodo-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)naphthalene;naphthalen-1-ylboronic acid

C32H22BBr2IN2O6 — CID 159476549

IUPAC4-bromo-1-iodo-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)naphthalene;naphthalen-1-ylboronic acid
SMILESO=[N+]([O-])c1cc(Br)ccc1-c1cccc2ccccc12.O=[N+]([O-])c1cc(Br)ccc1I.OB(O)c1cccc2ccccc12
InChIInChI=1S/C16H10BrNO2.C10H9BO2.C6H3BrINO2/c17-12-8-9-15(16(10-12)18(19)20)14-7-3-5-11-4-1-2-6-13(11)14;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;7-4-1-2-5(8)6(3-4)9(10)11/h1-10H;1-7,12-13H;1-3H
InChIKeyLWLMGMZNZAQZJM-UHFFFAOYSA-N
MW828.06 g/mol
LogP8.66
Rot. Bonds4

About 4-bromo-1-iodo-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)naphthalene;naphthalen-1-ylboronic acid

4-bromo-1-iodo-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)naphthalene;naphthalen-1-ylboronic acid (PubChem CID 159476549) has the molecular formula C32H22BBr2IN2O6 and a molecular weight of 828.06 g/mol. Its IUPAC name is 4-bromo-1-iodo-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)naphthalene;naphthalen-1-ylboronic acid.

Molecular Properties

Compound Name4-bromo-1-iodo-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)naphthalene;naphthalen-1-ylboronic acid
PubChem CID159476549
Molecular FormulaC32H22BBr2IN2O6
Molecular Weight828.06 g/mol
Exact Mass825.90
IUPAC Name4-bromo-1-iodo-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)naphthalene;naphthalen-1-ylboronic acid
SMILESO=[N+]([O-])c1cc(Br)ccc1-c1cccc2ccccc12.O=[N+]([O-])c1cc(Br)ccc1I.OB(O)c1cccc2ccccc12
InChIInChI=1S/C16H10BrNO2.C10H9BO2.C6H3BrINO2/c17-12-8-9-15(16(10-12)18(19)20)14-7-3-5-11-4-1-2-6-13(11)14;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;7-4-1-2-5(8)6(3-4)9(10)11/h1-10H;1-7,12-13H;1-3H
InChIKeyLWLMGMZNZAQZJM-UHFFFAOYSA-N
XLogP8.66
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.06
LogP ≤ 58.66
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

(2-bromophenyl)boronic acid;1-(2-bromophenyl)-2-nitrobenzene;1-iodo-2-nitrobenzene
CID 159481445
21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 138728383
(2-naphthalen-1-ylphenyl)boronic acid
CID 66736681
4-bromo-1-(2-chlorophenyl)-2-nitrobenzene
CID 147124448
9-bromoanthracene;9-naphthalen-1-ylanthracene;naphthalen-1-ylboronic acid
CID 158003519
3-naphthalen-1-yl-4-nitrophenol
CID 57178069
(3-nitronaphthalen-2-yl)boronic acid
CID 140905609
3-bromo-1-nitronaphthalene
CID 826291
1-(5-fluoro-2-nitrophenyl)naphthalene
CID 121246133
1-methyl-4-(2-nitrophenyl)naphthalene
CID 66585246
1-bromo-5-(2-nitrophenyl)naphthalene
CID 118332360
(10-naphthalen-1-ylanthracen-1-yl)boronic acid
CID 154381135

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-iodo-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)naphthalene;naphthalen-1-ylboronic acid?
The IUPAC name of 4-bromo-1-iodo-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)naphthalene;naphthalen-1-ylboronic acid (CID 159476549) is 4-bromo-1-iodo-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)naphthalene;naphthalen-1-ylboronic acid.
What is the SMILES notation for 4-bromo-1-iodo-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)naphthalene;naphthalen-1-ylboronic acid?
The canonical SMILES for 4-bromo-1-iodo-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)naphthalene;naphthalen-1-ylboronic acid is O=[N+]([O-])c1cc(Br)ccc1-c1cccc2ccccc12.O=[N+]([O-])c1cc(Br)ccc1I.OB(O)c1cccc2ccccc12.
What is the InChIKey of 4-bromo-1-iodo-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)naphthalene;naphthalen-1-ylboronic acid?
The InChIKey is LWLMGMZNZAQZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO2.C10H9BO2.C6H3BrINO2/c17-12-8-9-15(16(10-12)18(19)20)14-7-3-5-11-4-1-2-6-13(11)14;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;7-4-1-2-5(8)6(3-4)9(10)11/h1-10H;1-7,12-13H;1-3H.
What are the key properties of 4-bromo-1-iodo-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)naphthalene;naphthalen-1-ylboronic acid?
4-bromo-1-iodo-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)naphthalene;naphthalen-1-ylboronic acid has a molecular weight of 828.06 g/mol, XLogP of 8.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-iodo-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)naphthalene;naphthalen-1-ylboronic acid is sourced from PubChem (CID 159476549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).