azanylidyneazanium;2-bromo-1,3,4-trimethylbenzene;tetrafluoroborate

C9H12BBrF4N2 — CID 175521890

IUPACazanylidyneazanium;2-bromo-1,3,4-trimethylbenzene;tetrafluoroborate
SMILESCc1ccc(C)c(Br)c1C.F[B-](F)(F)F.N#[NH+]
InChIInChI=1S/C9H11Br.BF4.N2/c1-6-4-5-7(2)9(10)8(6)3;2-1(3,4)5;1-2/h4-5H,1-3H3;;/q;-1;/p+1
InChIKeyPCEVMLOKDPCIFY-UHFFFAOYSA-O
MW314.92 g/mol
LogP2.95
Rot. Bonds

About azanylidyneazanium;2-bromo-1,3,4-trimethylbenzene;tetrafluoroborate

azanylidyneazanium;2-bromo-1,3,4-trimethylbenzene;tetrafluoroborate (PubChem CID 175521890) has the molecular formula C9H12BBrF4N2 and a molecular weight of 314.92 g/mol. Its IUPAC name is azanylidyneazanium;2-bromo-1,3,4-trimethylbenzene;tetrafluoroborate.

Molecular Properties

Compound Nameazanylidyneazanium;2-bromo-1,3,4-trimethylbenzene;tetrafluoroborate
PubChem CID175521890
Molecular FormulaC9H12BBrF4N2
Molecular Weight314.92 g/mol
Exact Mass314.02
IUPAC Nameazanylidyneazanium;2-bromo-1,3,4-trimethylbenzene;tetrafluoroborate
SMILESCc1ccc(C)c(Br)c1C.F[B-](F)(F)F.N#[NH+]
InChIInChI=1S/C9H11Br.BF4.N2/c1-6-4-5-7(2)9(10)8(6)3;2-1(3,4)5;1-2/h4-5H,1-3H3;;/q;-1;/p+1
InChIKeyPCEVMLOKDPCIFY-UHFFFAOYSA-O
XLogP2.95
TPSA47.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.92
LogP ≤ 52.95
H-Bond Donors ≤ 51
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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Related Compounds

2-bromo-3-fluoro-1,4-dimethylbenzene
CID 59160806
2-bromo-3,4-dimethylbenzoic acid
CID 20520739
3-bromo-2,4,5-trimethylbenzenediazonium tetrafluoroborate
CID 166542568
(2-bromo-3,4-dimethylphenyl)methanol
CID 66602570
3-bromo-4-methylbenzenediazonium tetrafluoroborate
CID 82973640
ruthenium;1,2,3,4-tetramethylbenzene
CID 158325243
1-(3-bromo-2,4-dimethylphenyl)ethanamine
CID 84792064
2-bromo-N,3-dimethyl-6-prop-1-en-2-ylaniline
CID 153376329
(2,3-dimethylphenyl)sulfanium tetrafluoroborate
CID 88792306
3-bromo-2-fluoro-4-methylphenol
CID 125116434
1-(3-bromo-2,4-dimethylphenyl)-2-methylpropan-2-amine
CID 84805284
3-bromo-1,2-diiodo-4-methylbenzene
CID 164606306

Frequently Asked Questions

What is the IUPAC name of azanylidyneazanium;2-bromo-1,3,4-trimethylbenzene;tetrafluoroborate?
The IUPAC name of azanylidyneazanium;2-bromo-1,3,4-trimethylbenzene;tetrafluoroborate (CID 175521890) is azanylidyneazanium;2-bromo-1,3,4-trimethylbenzene;tetrafluoroborate.
What is the SMILES notation for azanylidyneazanium;2-bromo-1,3,4-trimethylbenzene;tetrafluoroborate?
The canonical SMILES for azanylidyneazanium;2-bromo-1,3,4-trimethylbenzene;tetrafluoroborate is Cc1ccc(C)c(Br)c1C.F[B-](F)(F)F.N#[NH+].
What is the InChIKey of azanylidyneazanium;2-bromo-1,3,4-trimethylbenzene;tetrafluoroborate?
The InChIKey is PCEVMLOKDPCIFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11Br.BF4.N2/c1-6-4-5-7(2)9(10)8(6)3;2-1(3,4)5;1-2/h4-5H,1-3H3;;/q;-1;/p+1.
What are the key properties of azanylidyneazanium;2-bromo-1,3,4-trimethylbenzene;tetrafluoroborate?
azanylidyneazanium;2-bromo-1,3,4-trimethylbenzene;tetrafluoroborate has a molecular weight of 314.92 g/mol, XLogP of 2.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azanylidyneazanium;2-bromo-1,3,4-trimethylbenzene;tetrafluoroborate is sourced from PubChem (CID 175521890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).