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

C13H18N3O3P — CID 87083242

IUPACphosphanylmethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.OCP
InChIInChI=1S/C12H13N3O2.CH5OP/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;2-1-3/h7H,1-6H2;2H,1,3H2
InChIKeyPQABIVSUNYLEFL-UHFFFAOYSA-N
MW295.28 g/mol
LogP-1.01
Rot. Bonds3

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

phosphanylmethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87083242) has the molecular formula C13H18N3O3P and a molecular weight of 295.28 g/mol. Its IUPAC name is phosphanylmethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Namephosphanylmethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87083242
Molecular FormulaC13H18N3O3P
Molecular Weight295.28 g/mol
Exact Mass295.11
IUPAC Namephosphanylmethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.OCP
InChIInChI=1S/C12H13N3O2.CH5OP/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;2-1-3/h7H,1-6H2;2H,1,3H2
InChIKeyPQABIVSUNYLEFL-UHFFFAOYSA-N
XLogP-1.01
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 5-1.01
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': '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 phosphanylmethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of phosphanylmethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87083242) is phosphanylmethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for phosphanylmethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for phosphanylmethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.OCP.
What is the InChIKey of phosphanylmethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is PQABIVSUNYLEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.CH5OP/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;2-1-3/h7H,1-6H2;2H,1,3H2.
What are the key properties of phosphanylmethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
phosphanylmethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 295.28 g/mol, XLogP of -1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phosphanylmethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87083242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).