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

C16H24N4O5 — CID 155123448

IUPACazane;2-hydroxyethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(=O)OCCO.N.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C4H8O3.H3N/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-4(6)7-3-2-5;/h7H,1-6H2;5H,2-3H2,1H3;1H3
InChIKeyAEBSGJVKJFFPLJ-UHFFFAOYSA-N
MW352.39 g/mol
LogP-1.12
Rot. Bonds5

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

azane;2-hydroxyethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 155123448) has the molecular formula C16H24N4O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is azane;2-hydroxyethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Nameazane;2-hydroxyethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID155123448
Molecular FormulaC16H24N4O5
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Nameazane;2-hydroxyethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(=O)OCCO.N.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C4H8O3.H3N/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-4(6)7-3-2-5;/h7H,1-6H2;5H,2-3H2,1H3;1H3
InChIKeyAEBSGJVKJFFPLJ-UHFFFAOYSA-N
XLogP-1.12
TPSA124.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 azane;2-hydroxyethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of azane;2-hydroxyethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 155123448) is azane;2-hydroxyethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for azane;2-hydroxyethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for azane;2-hydroxyethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CC(=O)OCCO.N.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of azane;2-hydroxyethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is AEBSGJVKJFFPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C4H8O3.H3N/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-4(6)7-3-2-5;/h7H,1-6H2;5H,2-3H2,1H3;1H3.
What are the key properties of azane;2-hydroxyethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
azane;2-hydroxyethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 352.39 g/mol, XLogP of -1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-hydroxyethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 155123448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).