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

C12H13N3O2 — CID 6235

💊View drug profile → triaziquone
IUPAC2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2
InChIKeyPXSOHRWMIRDKMP-UHFFFAOYSA-N
MW231.25 g/mol
LogP-0.82
Rot. Bonds3

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

2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 6235) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID6235
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2
InChIKeyPXSOHRWMIRDKMP-UHFFFAOYSA-N
XLogP-0.82
TPSA43.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-Diaziridinyl-1,4-benzoquinone
CID 95715
2,3,5,6-Tetraethyleneimino-1,4-benzoquinone
CID 95735
3,6-Difluoro-2,5-bis(aziridinyl)-1,4-benzoquinone
CID 99301
2,5-Bis(aziridin-1-yl)-3-chlorocyclohexa-2,5-diene-1,4-dione
CID 44346000
2,5-Bis(aziridin-1-yl)-3-bromocyclohexa-2,5-diene-1,4-dione
CID 10612012
2,5-Bis(aziridin-1-yl)-3-iodocyclohexa-2,5-diene-1,4-dione
CID 10852871
2,6-Bis(aziridin-1-yl)-3,5-difluorocyclohexa-2,5-diene-1,4-dione
CID 44346209
2,5-Diamino-3,6-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 429048
2,3,5-Tris(1-aziridinyl)-6-fluoro-2,5-cyclohexadiene-1,4-dione
CID 164868
2,5-Bis(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 4691493
2-Fluoro-3,5,6-tris(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 15664205
2,5-Cyclohexadiene-1,4-dione, 2-(1-aziridinyl)-
CID 11586324

Frequently Asked Questions

What is the IUPAC name of 2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 6235) is 2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is PXSOHRWMIRDKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2.
What are the key properties of 2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 231.25 g/mol, XLogP of -0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 6235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).