4-methoxycarbonylbenzenediazonium tetrafluoroborate

C8H7BF4N2O2 — CID 11776859

IUPAC4-methoxycarbonylbenzenediazonium tetrafluoroborate
SMILESCOC(=O)c1ccc([N+]#N)cc1.F[B-](F)(F)F
InChIInChI=1S/C8H7N2O2.BF4/c1-12-8(11)6-2-4-7(10-9)5-3-6;2-1(3,4)5/h2-5H,1H3;/q+1;-1
InChIKeyPUGFZXVFDLESDH-UHFFFAOYSA-N
MW249.96 g/mol
LogP3.26
Rot. Bonds1

About 4-methoxycarbonylbenzenediazonium tetrafluoroborate

4-methoxycarbonylbenzenediazonium tetrafluoroborate (PubChem CID 11776859) has the molecular formula C8H7BF4N2O2 and a molecular weight of 249.96 g/mol. Its IUPAC name is 4-methoxycarbonylbenzenediazonium tetrafluoroborate.

Molecular Properties

Compound Name4-methoxycarbonylbenzenediazonium tetrafluoroborate
PubChem CID11776859
Molecular FormulaC8H7BF4N2O2
Molecular Weight249.96 g/mol
Exact Mass250.05
IUPAC Name4-methoxycarbonylbenzenediazonium tetrafluoroborate
SMILESCOC(=O)c1ccc([N+]#N)cc1.F[B-](F)(F)F
InChIInChI=1S/C8H7N2O2.BF4/c1-12-8(11)6-2-4-7(10-9)5-3-6;2-1(3,4)5/h2-5H,1H3;/q+1;-1
InChIKeyPUGFZXVFDLESDH-UHFFFAOYSA-N
XLogP3.26
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.96
LogP ≤ 53.26
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'}

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Related Compounds

methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
CID 170307924
CID 170307924
methyl 4-methylbenzoate
CID 91113291
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
2-methoxycarbonylthiophene-3-diazonium tetrafluoroborate
CID 2780247
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 131861804
CID 131861804
CID 67391169
CID 67391169

Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonylbenzenediazonium tetrafluoroborate?
The IUPAC name of 4-methoxycarbonylbenzenediazonium tetrafluoroborate (CID 11776859) is 4-methoxycarbonylbenzenediazonium tetrafluoroborate.
What is the SMILES notation for 4-methoxycarbonylbenzenediazonium tetrafluoroborate?
The canonical SMILES for 4-methoxycarbonylbenzenediazonium tetrafluoroborate is COC(=O)c1ccc([N+]#N)cc1.F[B-](F)(F)F.
What is the InChIKey of 4-methoxycarbonylbenzenediazonium tetrafluoroborate?
The InChIKey is PUGFZXVFDLESDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N2O2.BF4/c1-12-8(11)6-2-4-7(10-9)5-3-6;2-1(3,4)5/h2-5H,1H3;/q+1;-1.
What are the key properties of 4-methoxycarbonylbenzenediazonium tetrafluoroborate?
4-methoxycarbonylbenzenediazonium tetrafluoroborate has a molecular weight of 249.96 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonylbenzenediazonium tetrafluoroborate is sourced from PubChem (CID 11776859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).