(2,2,2-trifluoroacetyl)oxymercury;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C14H13F3HgN3O4 — CID 87925470

IUPAC(2,2,2-trifluoroacetyl)oxymercury;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C(O[Hg])C(F)(F)F.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C2HF3O2.Hg/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;3-2(4,5)1(6)7;/h7H,1-6H2;(H,6,7);/q;;+1/p-1
InChIKeyOCSCXPMABGAUDH-UHFFFAOYSA-M
MW544.86 g/mol
LogP-0.27
Rot. Bonds3

About (2,2,2-trifluoroacetyl)oxymercury;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

(2,2,2-trifluoroacetyl)oxymercury;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87925470) has the molecular formula C14H13F3HgN3O4 and a molecular weight of 544.86 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl)oxymercury;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl)oxymercury;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87925470
Molecular FormulaC14H13F3HgN3O4
Molecular Weight544.86 g/mol
Exact Mass546.06
IUPAC Name(2,2,2-trifluoroacetyl)oxymercury;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C(O[Hg])C(F)(F)F.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C2HF3O2.Hg/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;3-2(4,5)1(6)7;/h7H,1-6H2;(H,6,7);/q;;+1/p-1
InChIKeyOCSCXPMABGAUDH-UHFFFAOYSA-M
XLogP-0.27
TPSA69.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.86
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl)oxymercury;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of (2,2,2-trifluoroacetyl)oxymercury;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87925470) is (2,2,2-trifluoroacetyl)oxymercury;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for (2,2,2-trifluoroacetyl)oxymercury;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for (2,2,2-trifluoroacetyl)oxymercury;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is O=C(O[Hg])C(F)(F)F.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of (2,2,2-trifluoroacetyl)oxymercury;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is OCSCXPMABGAUDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N3O2.C2HF3O2.Hg/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;3-2(4,5)1(6)7;/h7H,1-6H2;(H,6,7);/q;;+1/p-1.
What are the key properties of (2,2,2-trifluoroacetyl)oxymercury;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
(2,2,2-trifluoroacetyl)oxymercury;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 544.86 g/mol, XLogP of -0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl)oxymercury;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87925470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).