5-diazo-2-methoxycyclohexa-1,3-diene;hydron;hexafluorophosphate

C7H9F6N2OP — CID 174484640

IUPAC5-diazo-2-methoxycyclohexa-1,3-diene;hydron;hexafluorophosphate
SMILESCOC1=CCC(=[N+]=[N-])C=C1.F[P-](F)(F)(F)(F)F.[H+]
InChIInChI=1S/C7H8N2O.F6P/c1-10-7-4-2-6(9-8)3-5-7;1-7(2,3,4,5)6/h2,4-5H,3H2,1H3;/q;-1/p+1
InChIKeyVGMORIKHJPGXSW-UHFFFAOYSA-O
MW282.12 g/mol
LogP4.64
Rot. Bonds1

About 5-diazo-2-methoxycyclohexa-1,3-diene;hydron;hexafluorophosphate

5-diazo-2-methoxycyclohexa-1,3-diene;hydron;hexafluorophosphate (PubChem CID 174484640) has the molecular formula C7H9F6N2OP and a molecular weight of 282.12 g/mol. Its IUPAC name is 5-diazo-2-methoxycyclohexa-1,3-diene;hydron;hexafluorophosphate.

Molecular Properties

Compound Name5-diazo-2-methoxycyclohexa-1,3-diene;hydron;hexafluorophosphate
PubChem CID174484640
Molecular FormulaC7H9F6N2OP
Molecular Weight282.12 g/mol
Exact Mass282.04
IUPAC Name5-diazo-2-methoxycyclohexa-1,3-diene;hydron;hexafluorophosphate
SMILESCOC1=CCC(=[N+]=[N-])C=C1.F[P-](F)(F)(F)(F)F.[H+]
InChIInChI=1S/C7H8N2O.F6P/c1-10-7-4-2-6(9-8)3-5-7;1-7(2,3,4,5)6/h2,4-5H,3H2,1H3;/q;-1/p+1
InChIKeyVGMORIKHJPGXSW-UHFFFAOYSA-O
XLogP4.64
TPSA45.63 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.12
LogP ≤ 54.64
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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;hydron;hexafluorophosphate?
The IUPAC name of 5-diazo-2-methoxycyclohexa-1,3-diene;hydron;hexafluorophosphate (CID 174484640) is 5-diazo-2-methoxycyclohexa-1,3-diene;hydron;hexafluorophosphate.
What is the SMILES notation for 5-diazo-2-methoxycyclohexa-1,3-diene;hydron;hexafluorophosphate?
The canonical SMILES for 5-diazo-2-methoxycyclohexa-1,3-diene;hydron;hexafluorophosphate is COC1=CCC(=[N+]=[N-])C=C1.F[P-](F)(F)(F)(F)F.[H+].
What is the InChIKey of 5-diazo-2-methoxycyclohexa-1,3-diene;hydron;hexafluorophosphate?
The InChIKey is VGMORIKHJPGXSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H8N2O.F6P/c1-10-7-4-2-6(9-8)3-5-7;1-7(2,3,4,5)6/h2,4-5H,3H2,1H3;/q;-1/p+1.
What are the key properties of 5-diazo-2-methoxycyclohexa-1,3-diene;hydron;hexafluorophosphate?
5-diazo-2-methoxycyclohexa-1,3-diene;hydron;hexafluorophosphate has a molecular weight of 282.12 g/mol, XLogP of 4.64, 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;hydron;hexafluorophosphate is sourced from PubChem (CID 174484640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).