3-bromo-4-nitrobenzenediazonium tetrafluoroborate

C6H3BBrF4N3O2 — CID 12714781

IUPAC3-bromo-4-nitrobenzenediazonium tetrafluoroborate
SMILESF[B-](F)(F)F.N#[N+]c1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C6H3BrN3O2.BF4/c7-5-3-4(9-8)1-2-6(5)10(11)12;2-1(3,4)5/h1-3H;/q+1;-1
InChIKeyQSNYWUFPWZDNNK-UHFFFAOYSA-N
MW315.82 g/mol
LogP4.14
Rot. Bonds1

About 3-bromo-4-nitrobenzenediazonium tetrafluoroborate

3-bromo-4-nitrobenzenediazonium tetrafluoroborate (PubChem CID 12714781) has the molecular formula C6H3BBrF4N3O2 and a molecular weight of 315.82 g/mol. Its IUPAC name is 3-bromo-4-nitrobenzenediazonium tetrafluoroborate.

Molecular Properties

Compound Name3-bromo-4-nitrobenzenediazonium tetrafluoroborate
PubChem CID12714781
Molecular FormulaC6H3BBrF4N3O2
Molecular Weight315.82 g/mol
Exact Mass314.94
IUPAC Name3-bromo-4-nitrobenzenediazonium tetrafluoroborate
SMILESF[B-](F)(F)F.N#[N+]c1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C6H3BrN3O2.BF4/c7-5-3-4(9-8)1-2-6(5)10(11)12;2-1(3,4)5/h1-3H;/q+1;-1
InChIKeyQSNYWUFPWZDNNK-UHFFFAOYSA-N
XLogP4.14
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

4-fluoro-3-nitrobenzenediazonium
CID 10901209
3-carboxy-4-nitrobenzenediazonium
CID 87256955
2-bromo-5-nitrobenzenediazonium tetrafluoroborate
CID 82973448
2-bromo-1-nitro-4-(4-nitrophenyl)benzene
CID 71385035
2,4-difluoro-5-nitrobenzenediazonium tetrafluoroborate
CID 82972697
1-bromo-2,4,5-trinitrobenzene
CID 13333986
5-bromo-2-nitroaniline;methane
CID 139511978
2-(3-bromo-4-nitrophenyl)-2-methylpropanenitrile
CID 170357683
1-bromo-2-nitrobenzene
CID 158366116
azanylidyneazanium;1-fluoro-2-nitrobenzene;tetrafluoroborate
CID 88846875
2-bromo-4-(2,2-difluoroethoxy)-1-nitrobenzene
CID 155920723
4-fluoro-2-nitrobenzenediazonium
CID 10352853

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-nitrobenzenediazonium tetrafluoroborate?
The IUPAC name of 3-bromo-4-nitrobenzenediazonium tetrafluoroborate (CID 12714781) is 3-bromo-4-nitrobenzenediazonium tetrafluoroborate.
What is the SMILES notation for 3-bromo-4-nitrobenzenediazonium tetrafluoroborate?
The canonical SMILES for 3-bromo-4-nitrobenzenediazonium tetrafluoroborate is F[B-](F)(F)F.N#[N+]c1ccc([N+](=O)[O-])c(Br)c1.
What is the InChIKey of 3-bromo-4-nitrobenzenediazonium tetrafluoroborate?
The InChIKey is QSNYWUFPWZDNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN3O2.BF4/c7-5-3-4(9-8)1-2-6(5)10(11)12;2-1(3,4)5/h1-3H;/q+1;-1.
What are the key properties of 3-bromo-4-nitrobenzenediazonium tetrafluoroborate?
3-bromo-4-nitrobenzenediazonium tetrafluoroborate has a molecular weight of 315.82 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-nitrobenzenediazonium tetrafluoroborate is sourced from PubChem (CID 12714781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).