5-diazo-2-methoxycyclohexa-1,3-diene tetrafluoroborate

C7H8BF4N2O- — CID 159139848

IUPAC5-diazo-2-methoxycyclohexa-1,3-diene tetrafluoroborate
SMILESCOC1=CCC(=[N+]=[N-])C=C1.F[B-](F)(F)F
InChIInChI=1S/C7H8N2O.BF4/c1-10-7-4-2-6(9-8)3-5-7;2-1(3,4)5/h2,4-5H,3H2,1H3;/q;-1
InChIKeyKHYQITYECQXUSX-UHFFFAOYSA-N
MW222.96 g/mol
LogP2.45
Rot. Bonds1

About 5-diazo-2-methoxycyclohexa-1,3-diene tetrafluoroborate

5-diazo-2-methoxycyclohexa-1,3-diene tetrafluoroborate (PubChem CID 159139848) has the molecular formula C7H8BF4N2O- and a molecular weight of 222.96 g/mol. Its IUPAC name is 5-diazo-2-methoxycyclohexa-1,3-diene tetrafluoroborate.

Molecular Properties

Compound Name5-diazo-2-methoxycyclohexa-1,3-diene tetrafluoroborate
PubChem CID159139848
Molecular FormulaC7H8BF4N2O-
Molecular Weight222.96 g/mol
Exact Mass223.07
IUPAC Name5-diazo-2-methoxycyclohexa-1,3-diene tetrafluoroborate
SMILESCOC1=CCC(=[N+]=[N-])C=C1.F[B-](F)(F)F
InChIInChI=1S/C7H8N2O.BF4/c1-10-7-4-2-6(9-8)3-5-7;2-1(3,4)5/h2,4-5H,3H2,1H3;/q;-1
InChIKeyKHYQITYECQXUSX-UHFFFAOYSA-N
XLogP2.45
TPSA45.63 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.96
LogP ≤ 52.45
H-Bond Donors ≤ 50
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 5-diazo-2-methoxycyclohexa-1,3-diene tetrafluoroborate?
The IUPAC name of 5-diazo-2-methoxycyclohexa-1,3-diene tetrafluoroborate (CID 159139848) is 5-diazo-2-methoxycyclohexa-1,3-diene tetrafluoroborate.
What is the SMILES notation for 5-diazo-2-methoxycyclohexa-1,3-diene tetrafluoroborate?
The canonical SMILES for 5-diazo-2-methoxycyclohexa-1,3-diene tetrafluoroborate is COC1=CCC(=[N+]=[N-])C=C1.F[B-](F)(F)F.
What is the InChIKey of 5-diazo-2-methoxycyclohexa-1,3-diene tetrafluoroborate?
The InChIKey is KHYQITYECQXUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O.BF4/c1-10-7-4-2-6(9-8)3-5-7;2-1(3,4)5/h2,4-5H,3H2,1H3;/q;-1.
What are the key properties of 5-diazo-2-methoxycyclohexa-1,3-diene tetrafluoroborate?
5-diazo-2-methoxycyclohexa-1,3-diene tetrafluoroborate has a molecular weight of 222.96 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazo-2-methoxycyclohexa-1,3-diene tetrafluoroborate is sourced from PubChem (CID 159139848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).