2-fluoro-3,5,6-tris(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C15H18FN3O2 — CID 15664205

IUPAC2-fluoro-3,5,6-tris(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1CN1C1=C(F)C(=O)C(N2CC2C)=C(N2CC2C)C1=O
InChIInChI=1S/C15H18FN3O2/c1-7-4-17(7)11-10(16)14(20)12(18-5-8(18)2)13(15(11)21)19-6-9(19)3/h7-9H,4-6H2,1-3H3
InChIKeyIKLNZPMOSVFEGI-UHFFFAOYSA-N
MW291.33 g/mol
LogP0.64
Rot. Bonds3

About 2-fluoro-3,5,6-tris(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

2-fluoro-3,5,6-tris(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 15664205) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-fluoro-3,5,6-tris(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-fluoro-3,5,6-tris(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID15664205
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name2-fluoro-3,5,6-tris(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1CN1C1=C(F)C(=O)C(N2CC2C)=C(N2CC2C)C1=O
InChIInChI=1S/C15H18FN3O2/c1-7-4-17(7)11-10(16)14(20)12(18-5-8(18)2)13(15(11)21)19-6-9(19)3/h7-9H,4-6H2,1-3H3
InChIKeyIKLNZPMOSVFEGI-UHFFFAOYSA-N
XLogP0.64
TPSA43.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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-fluoro-3,5,6-tris(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-fluoro-3,5,6-tris(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 15664205) is 2-fluoro-3,5,6-tris(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-fluoro-3,5,6-tris(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-fluoro-3,5,6-tris(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CC1CN1C1=C(F)C(=O)C(N2CC2C)=C(N2CC2C)C1=O.
What is the InChIKey of 2-fluoro-3,5,6-tris(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is IKLNZPMOSVFEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-7-4-17(7)11-10(16)14(20)12(18-5-8(18)2)13(15(11)21)19-6-9(19)3/h7-9H,4-6H2,1-3H3.
What are the key properties of 2-fluoro-3,5,6-tris(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
2-fluoro-3,5,6-tris(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 291.33 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3,5,6-tris(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15664205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).