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

C10H9BrN2O2 — CID 10612012

IUPAC2,5-bis(aziridin-1-yl)-3-bromocyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(N2CC2)C(=O)C(Br)=C1N1CC1
InChIInChI=1S/C10H9BrN2O2/c11-8-9(13-3-4-13)7(14)5-6(10(8)15)12-1-2-12/h5H,1-4H2
InChIKeyXSKRXHAHAJYKLL-UHFFFAOYSA-N
MW269.10 g/mol
LogP0.26
Rot. Bonds2

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

2,5-bis(aziridin-1-yl)-3-bromocyclohexa-2,5-diene-1,4-dione (PubChem CID 10612012) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is 2,5-bis(aziridin-1-yl)-3-bromocyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(aziridin-1-yl)-3-bromocyclohexa-2,5-diene-1,4-dione
PubChem CID10612012
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC Name2,5-bis(aziridin-1-yl)-3-bromocyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(N2CC2)C(=O)C(Br)=C1N1CC1
InChIInChI=1S/C10H9BrN2O2/c11-8-9(13-3-4-13)7(14)5-6(10(8)15)12-1-2-12/h5H,1-4H2
InChIKeyXSKRXHAHAJYKLL-UHFFFAOYSA-N
XLogP0.26
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

Triaziquone
CID 6235
2,5-Diaziridinyl-1,4-benzoquinone
CID 95715
2,5-Bis(aziridin-1-yl)-3,6-dibromocyclohexa-2,5-diene-1,4-dione
CID 304572
2,5-Bis(aziridin-1-yl)-3-iodocyclohexa-2,5-diene-1,4-dione
CID 10852871
2,5-Dibromo-3,6-bis(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 304571
2,5-Bis(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 4691493
2,5-Dibromo-3,6-bis(2,2-dimethylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 304605
Bisaziridinyl benzoquinone
CID 54442517
2,5-bis[(2R)-2-methylaziridin-1-yl]cyclohexa-2,5-diene-1,4-dione
CID 256651
2,5-Bis[(2s)-2-methylaziridin-1-yl]cyclohexa-2,5-diene-1,4-dione
CID 256652
2,6-Bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 21591501
2,3,5-Tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 21116942

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(aziridin-1-yl)-3-bromocyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(aziridin-1-yl)-3-bromocyclohexa-2,5-diene-1,4-dione (CID 10612012) is 2,5-bis(aziridin-1-yl)-3-bromocyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(aziridin-1-yl)-3-bromocyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(aziridin-1-yl)-3-bromocyclohexa-2,5-diene-1,4-dione is O=C1C=C(N2CC2)C(=O)C(Br)=C1N1CC1.
What is the InChIKey of 2,5-bis(aziridin-1-yl)-3-bromocyclohexa-2,5-diene-1,4-dione?
The InChIKey is XSKRXHAHAJYKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c11-8-9(13-3-4-13)7(14)5-6(10(8)15)12-1-2-12/h5H,1-4H2.
What are the key properties of 2,5-bis(aziridin-1-yl)-3-bromocyclohexa-2,5-diene-1,4-dione?
2,5-bis(aziridin-1-yl)-3-bromocyclohexa-2,5-diene-1,4-dione has a molecular weight of 269.10 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(aziridin-1-yl)-3-bromocyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10612012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).