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

C12H16N3O6P — CID 87063692

IUPACphosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.O=P(O)(O)O
InChIInChI=1S/C12H13N3O2.H3O4P/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-5(2,3)4/h7H,1-6H2;(H3,1,2,3,4)
InChIKeyAIQXXSAUQWHULU-UHFFFAOYSA-N
MW329.25 g/mol
LogP-1.75
Rot. Bonds3

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

phosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87063692) has the molecular formula C12H16N3O6P and a molecular weight of 329.25 g/mol. Its IUPAC name is phosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Namephosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87063692
Molecular FormulaC12H16N3O6P
Molecular Weight329.25 g/mol
Exact Mass329.08
IUPAC Namephosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.O=P(O)(O)O
InChIInChI=1S/C12H13N3O2.H3O4P/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-5(2,3)4/h7H,1-6H2;(H3,1,2,3,4)
InChIKeyAIQXXSAUQWHULU-UHFFFAOYSA-N
XLogP-1.75
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 5-1.75
H-Bond Donors ≤ 53
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of phosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87063692) is phosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for phosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for phosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.O=P(O)(O)O.
What is the InChIKey of phosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is AIQXXSAUQWHULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.H3O4P/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-5(2,3)4/h7H,1-6H2;(H3,1,2,3,4).
What are the key properties of phosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
phosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 329.25 g/mol, XLogP of -1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87063692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).