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

C13H18N4O5 — CID 87067384

IUPACaminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNC(O)(O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.CH5NO3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;2-1(3,4)5/h7H,1-6H2;3-5H,2H2
InChIKeyUSALAIGPVZABTH-UHFFFAOYSA-N
MW310.31 g/mol
LogP-3.29
Rot. Bonds3

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

aminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87067384) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is aminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Nameaminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87067384
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Nameaminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNC(O)(O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.CH5NO3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;2-1(3,4)5/h7H,1-6H2;3-5H,2H2
InChIKeyUSALAIGPVZABTH-UHFFFAOYSA-N
XLogP-3.29
TPSA129.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-3.29
H-Bond Donors ≤ 54
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of aminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87067384) is aminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for aminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for aminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is NC(O)(O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of aminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is USALAIGPVZABTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.CH5NO3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;2-1(3,4)5/h7H,1-6H2;3-5H,2H2.
What are the key properties of aminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
aminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 310.31 g/mol, XLogP of -3.29, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87067384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).