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

C12H19AlN3O6P — CID 173403371

IUPACalumane;phosphoric 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.[AlH3]
InChIInChI=1S/C12H13N3O2.Al.H3O4P.3H/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);;;
InChIKeyKGOQXZXIFCIVMC-UHFFFAOYSA-N
MW359.26 g/mol
LogP-2.93
Rot. Bonds3

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

alumane;phosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 173403371) has the molecular formula C12H19AlN3O6P and a molecular weight of 359.26 g/mol. Its IUPAC name is alumane;phosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Namealumane;phosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID173403371
Molecular FormulaC12H19AlN3O6P
Molecular Weight359.26 g/mol
Exact Mass359.08
IUPAC Namealumane;phosphoric 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.[AlH3]
InChIInChI=1S/C12H13N3O2.Al.H3O4P.3H/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);;;
InChIKeyKGOQXZXIFCIVMC-UHFFFAOYSA-N
XLogP-2.93
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 5-2.93
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 alumane;phosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of alumane;phosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 173403371) is alumane;phosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for alumane;phosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for alumane;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.[AlH3].
What is the InChIKey of alumane;phosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KGOQXZXIFCIVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.Al.H3O4P.3H/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 alumane;phosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
alumane;phosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 359.26 g/mol, XLogP of -2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;phosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 173403371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).