methyl 4-diazocyclohexa-1,5-diene-1-carboxylate tetrafluoroborate

C8H8BF4N2O2- — CID 90098302

IUPACmethyl 4-diazocyclohexa-1,5-diene-1-carboxylate tetrafluoroborate
SMILESCOC(=O)C1=CCC(=[N+]=[N-])C=C1.F[B-](F)(F)F
InChIInChI=1S/C8H8N2O2.BF4/c1-12-8(11)6-2-4-7(10-9)5-3-6;2-1(3,4)5/h2-4H,5H2,1H3;/q;-1
InChIKeyLTEFXJSIAVGXEW-UHFFFAOYSA-N
MW250.97 g/mol
LogP2.02
Rot. Bonds1

About methyl 4-diazocyclohexa-1,5-diene-1-carboxylate tetrafluoroborate

methyl 4-diazocyclohexa-1,5-diene-1-carboxylate tetrafluoroborate (PubChem CID 90098302) has the molecular formula C8H8BF4N2O2- and a molecular weight of 250.97 g/mol. Its IUPAC name is methyl 4-diazocyclohexa-1,5-diene-1-carboxylate tetrafluoroborate.

Molecular Properties

Compound Namemethyl 4-diazocyclohexa-1,5-diene-1-carboxylate tetrafluoroborate
PubChem CID90098302
Molecular FormulaC8H8BF4N2O2-
Molecular Weight250.97 g/mol
Exact Mass251.06
IUPAC Namemethyl 4-diazocyclohexa-1,5-diene-1-carboxylate tetrafluoroborate
SMILESCOC(=O)C1=CCC(=[N+]=[N-])C=C1.F[B-](F)(F)F
InChIInChI=1S/C8H8N2O2.BF4/c1-12-8(11)6-2-4-7(10-9)5-3-6;2-1(3,4)5/h2-4H,5H2,1H3;/q;-1
InChIKeyLTEFXJSIAVGXEW-UHFFFAOYSA-N
XLogP2.02
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.97
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 4-diazocyclohexa-1,5-diene-1-carboxylate tetrafluoroborate?
The IUPAC name of methyl 4-diazocyclohexa-1,5-diene-1-carboxylate tetrafluoroborate (CID 90098302) is methyl 4-diazocyclohexa-1,5-diene-1-carboxylate tetrafluoroborate.
What is the SMILES notation for methyl 4-diazocyclohexa-1,5-diene-1-carboxylate tetrafluoroborate?
The canonical SMILES for methyl 4-diazocyclohexa-1,5-diene-1-carboxylate tetrafluoroborate is COC(=O)C1=CCC(=[N+]=[N-])C=C1.F[B-](F)(F)F.
What is the InChIKey of methyl 4-diazocyclohexa-1,5-diene-1-carboxylate tetrafluoroborate?
The InChIKey is LTEFXJSIAVGXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2.BF4/c1-12-8(11)6-2-4-7(10-9)5-3-6;2-1(3,4)5/h2-4H,5H2,1H3;/q;-1.
What are the key properties of methyl 4-diazocyclohexa-1,5-diene-1-carboxylate tetrafluoroborate?
methyl 4-diazocyclohexa-1,5-diene-1-carboxylate tetrafluoroborate has a molecular weight of 250.97 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-diazocyclohexa-1,5-diene-1-carboxylate tetrafluoroborate is sourced from PubChem (CID 90098302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).