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

C12H14N2O2 — CID 4691493

IUPAC2,5-bis(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1CN1C1=CC(=O)C(N2CC2C)=CC1=O
InChIInChI=1S/C12H14N2O2/c1-7-5-13(7)9-3-12(16)10(4-11(9)15)14-6-8(14)2/h3-4,7-8H,5-6H2,1-2H3
InChIKeyJVACXZNHLRSLFZ-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.31
Rot. Bonds2

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

2,5-bis(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 4691493) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2,5-bis(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID4691493
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2,5-bis(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1CN1C1=CC(=O)C(N2CC2C)=CC1=O
InChIInChI=1S/C12H14N2O2/c1-7-5-13(7)9-3-12(16)10(4-11(9)15)14-6-8(14)2/h3-4,7-8H,5-6H2,1-2H3
InChIKeyJVACXZNHLRSLFZ-UHFFFAOYSA-N
XLogP0.31
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.31
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
2,5-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
2,5-Difluoro-3,6-bis(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 308165
2,5-Bis[methyl(propan-2-yl)amino]cyclohexa-2,5-diene-1,4-dione
CID 234567
2,5-Bis(diethylamino)cyclohexa-2,5-diene-1,4-dione
CID 233567
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
2,5-Bis(aziridin-1-yl)-3,6-bis(dimethylamino)cyclohexa-2,5-diene-1,4-dione
CID 317584
Bisaziridinyl benzoquinone
CID 54442517

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 4691493) is 2,5-bis(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CC1CN1C1=CC(=O)C(N2CC2C)=CC1=O.
What is the InChIKey of 2,5-bis(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is JVACXZNHLRSLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-7-5-13(7)9-3-12(16)10(4-11(9)15)14-6-8(14)2/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 2,5-bis(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
2,5-bis(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 218.26 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-methylaziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 4691493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).