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

C13H18N4O3 — CID 87893433

IUPACaminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNCO.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.CH5NO/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;3H,1-2H2
InChIKeyOLNWVJAEDFAUEM-UHFFFAOYSA-N
MW278.31 g/mol
LogP-1.92
Rot. Bonds3

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

aminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87893433) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is aminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Nameaminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87893433
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Nameaminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNCO.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.CH5NO/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;3H,1-2H2
InChIKeyOLNWVJAEDFAUEM-UHFFFAOYSA-N
XLogP-1.92
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-1.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 aminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of aminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87893433) is aminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for aminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for aminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is NCO.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of aminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is OLNWVJAEDFAUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.CH5NO/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;3H,1-2H2.
What are the key properties of aminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
aminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 278.31 g/mol, XLogP of -1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87893433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).