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

C14H20N4O2 — CID 87059887

IUPACethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCN.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C2H7N/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-3/h7H,1-6H2;2-3H2,1H3
InChIKeyVRUWQESZGTYDFD-UHFFFAOYSA-N
MW276.34 g/mol
LogP-0.85
Rot. Bonds3

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

ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87059887) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Nameethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87059887
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Nameethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCN.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C2H7N/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-3/h7H,1-6H2;2-3H2,1H3
InChIKeyVRUWQESZGTYDFD-UHFFFAOYSA-N
XLogP-0.85
TPSA69.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87059887) is ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CCN.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is VRUWQESZGTYDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C2H7N/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-3/h7H,1-6H2;2-3H2,1H3.
What are the key properties of ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 276.34 g/mol, XLogP of -0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87059887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).