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

C10H10N2O2 — CID 54442517

IUPAC2,3-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C10H10N2O2/c13-7-1-2-8(14)10(12-5-6-12)9(7)11-3-4-11/h1-2H,3-6H2
InChIKeyWPCXIDVJIVAZIA-UHFFFAOYSA-N
MW190.20 g/mol
LogP-0.46
Rot. Bonds2

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

2,3-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 54442517) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is 2,3-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID54442517
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name2,3-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C10H10N2O2/c13-7-1-2-8(14)10(12-5-6-12)9(7)11-3-4-11/h1-2H,3-6H2
InChIKeyWPCXIDVJIVAZIA-UHFFFAOYSA-N
XLogP-0.46
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Triaziquone
CID 6235
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)-3,6-diiodocyclohexa-2,5-diene-1,4-dione
CID 10599311
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

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 54442517) is 2,3-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 2,3-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is WPCXIDVJIVAZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c13-7-1-2-8(14)10(12-5-6-12)9(7)11-3-4-11/h1-2H,3-6H2.
What are the key properties of 2,3-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
2,3-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 190.20 g/mol, XLogP of -0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 54442517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).