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

C14H20N3O3P — CID 87894135

IUPAC1-phosphanylethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(O)P.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C2H7OP/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2(3)4/h7H,1-6H2;2-3H,4H2,1H3
InChIKeyLANXTQKUIUYAMX-UHFFFAOYSA-N
MW309.31 g/mol
LogP-0.62
Rot. Bonds3

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

1-phosphanylethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87894135) has the molecular formula C14H20N3O3P and a molecular weight of 309.31 g/mol. Its IUPAC name is 1-phosphanylethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name1-phosphanylethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87894135
Molecular FormulaC14H20N3O3P
Molecular Weight309.31 g/mol
Exact Mass309.12
IUPAC Name1-phosphanylethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(O)P.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C2H7OP/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2(3)4/h7H,1-6H2;2-3H,4H2,1H3
InChIKeyLANXTQKUIUYAMX-UHFFFAOYSA-N
XLogP-0.62
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 5-0.62
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 1-phosphanylethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 1-phosphanylethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87894135) is 1-phosphanylethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 1-phosphanylethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 1-phosphanylethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CC(O)P.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 1-phosphanylethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is LANXTQKUIUYAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C2H7OP/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2(3)4/h7H,1-6H2;2-3H,4H2,1H3.
What are the key properties of 1-phosphanylethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
1-phosphanylethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 309.31 g/mol, XLogP of -0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phosphanylethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87894135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).