3-bromo-2,4,5-trimethylbenzenediazonium tetrafluoroborate

C9H10BBrF4N2 — CID 166542568

IUPAC3-bromo-2,4,5-trimethylbenzenediazonium tetrafluoroborate
SMILESCc1cc([N+]#N)c(C)c(Br)c1C.F[B-](F)(F)F
InChIInChI=1S/C9H10BrN2.BF4/c1-5-4-8(12-11)7(3)9(10)6(5)2;2-1(3,4)5/h4H,1-3H3;/q+1;-1
InChIKeyXHCXBBKNWIEJSM-UHFFFAOYSA-N
MW312.90 g/mol
LogP5.16
Rot. Bonds

About 3-bromo-2,4,5-trimethylbenzenediazonium tetrafluoroborate

3-bromo-2,4,5-trimethylbenzenediazonium tetrafluoroborate (PubChem CID 166542568) has the molecular formula C9H10BBrF4N2 and a molecular weight of 312.90 g/mol. Its IUPAC name is 3-bromo-2,4,5-trimethylbenzenediazonium tetrafluoroborate.

Molecular Properties

Compound Name3-bromo-2,4,5-trimethylbenzenediazonium tetrafluoroborate
PubChem CID166542568
Molecular FormulaC9H10BBrF4N2
Molecular Weight312.90 g/mol
Exact Mass312.01
IUPAC Name3-bromo-2,4,5-trimethylbenzenediazonium tetrafluoroborate
SMILESCc1cc([N+]#N)c(C)c(Br)c1C.F[B-](F)(F)F
InChIInChI=1S/C9H10BrN2.BF4/c1-5-4-8(12-11)7(3)9(10)6(5)2;2-1(3,4)5/h4H,1-3H3;/q+1;-1
InChIKeyXHCXBBKNWIEJSM-UHFFFAOYSA-N
XLogP5.16
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.90
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,4,5-trimethylbenzenediazonium tetrafluoroborate?
The IUPAC name of 3-bromo-2,4,5-trimethylbenzenediazonium tetrafluoroborate (CID 166542568) is 3-bromo-2,4,5-trimethylbenzenediazonium tetrafluoroborate.
What is the SMILES notation for 3-bromo-2,4,5-trimethylbenzenediazonium tetrafluoroborate?
The canonical SMILES for 3-bromo-2,4,5-trimethylbenzenediazonium tetrafluoroborate is Cc1cc([N+]#N)c(C)c(Br)c1C.F[B-](F)(F)F.
What is the InChIKey of 3-bromo-2,4,5-trimethylbenzenediazonium tetrafluoroborate?
The InChIKey is XHCXBBKNWIEJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN2.BF4/c1-5-4-8(12-11)7(3)9(10)6(5)2;2-1(3,4)5/h4H,1-3H3;/q+1;-1.
What are the key properties of 3-bromo-2,4,5-trimethylbenzenediazonium tetrafluoroborate?
3-bromo-2,4,5-trimethylbenzenediazonium tetrafluoroborate has a molecular weight of 312.90 g/mol, XLogP of 5.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,4,5-trimethylbenzenediazonium tetrafluoroborate is sourced from PubChem (CID 166542568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).