2-(4-diazocyclohexa-2,5-dien-1-yl)acetic acid tetrafluoroborate

C8H8BF4N2O2- — CID 87836103

IUPAC2-(4-diazocyclohexa-2,5-dien-1-yl)acetic acid tetrafluoroborate
SMILESF[B-](F)(F)F.[N-]=[N+]=C1C=CC(CC(=O)O)C=C1
InChIInChI=1S/C8H8N2O2.BF4/c9-10-7-3-1-6(2-4-7)5-8(11)12;2-1(3,4)5/h1-4,6H,5H2,(H,11,12);/q;-1
InChIKeyAHZQNQVDIGWWOB-UHFFFAOYSA-N
MW250.97 g/mol
LogP2.17
Rot. Bonds2

About 2-(4-diazocyclohexa-2,5-dien-1-yl)acetic acid tetrafluoroborate

2-(4-diazocyclohexa-2,5-dien-1-yl)acetic acid tetrafluoroborate (PubChem CID 87836103) has the molecular formula C8H8BF4N2O2- and a molecular weight of 250.97 g/mol. Its IUPAC name is 2-(4-diazocyclohexa-2,5-dien-1-yl)acetic acid tetrafluoroborate.

Molecular Properties

Compound Name2-(4-diazocyclohexa-2,5-dien-1-yl)acetic acid tetrafluoroborate
PubChem CID87836103
Molecular FormulaC8H8BF4N2O2-
Molecular Weight250.97 g/mol
Exact Mass251.06
IUPAC Name2-(4-diazocyclohexa-2,5-dien-1-yl)acetic acid tetrafluoroborate
SMILESF[B-](F)(F)F.[N-]=[N+]=C1C=CC(CC(=O)O)C=C1
InChIInChI=1S/C8H8N2O2.BF4/c9-10-7-3-1-6(2-4-7)5-8(11)12;2-1(3,4)5/h1-4,6H,5H2,(H,11,12);/q;-1
InChIKeyAHZQNQVDIGWWOB-UHFFFAOYSA-N
XLogP2.17
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.97
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-diazocyclohexa-2,5-dien-1-yl)acetic acid tetrafluoroborate?
The IUPAC name of 2-(4-diazocyclohexa-2,5-dien-1-yl)acetic acid tetrafluoroborate (CID 87836103) is 2-(4-diazocyclohexa-2,5-dien-1-yl)acetic acid tetrafluoroborate.
What is the SMILES notation for 2-(4-diazocyclohexa-2,5-dien-1-yl)acetic acid tetrafluoroborate?
The canonical SMILES for 2-(4-diazocyclohexa-2,5-dien-1-yl)acetic acid tetrafluoroborate is F[B-](F)(F)F.[N-]=[N+]=C1C=CC(CC(=O)O)C=C1.
What is the InChIKey of 2-(4-diazocyclohexa-2,5-dien-1-yl)acetic acid tetrafluoroborate?
The InChIKey is AHZQNQVDIGWWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2.BF4/c9-10-7-3-1-6(2-4-7)5-8(11)12;2-1(3,4)5/h1-4,6H,5H2,(H,11,12);/q;-1.
What are the key properties of 2-(4-diazocyclohexa-2,5-dien-1-yl)acetic acid tetrafluoroborate?
2-(4-diazocyclohexa-2,5-dien-1-yl)acetic acid tetrafluoroborate has a molecular weight of 250.97 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-diazocyclohexa-2,5-dien-1-yl)acetic acid tetrafluoroborate is sourced from PubChem (CID 87836103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).