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

C15H22N4O5 — CID 87525234

IUPACethylaminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCNC(O)(O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C3H9NO3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-4-3(5,6)7/h7H,1-6H2;4-7H,2H2,1H3
InChIKeyPUZCIHMXXWOWSA-UHFFFAOYSA-N
MW338.36 g/mol
LogP-2.64
Rot. Bonds5

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

ethylaminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87525234) has the molecular formula C15H22N4O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is ethylaminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Nameethylaminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87525234
Molecular FormulaC15H22N4O5
Molecular Weight338.36 g/mol
Exact Mass338.16
IUPAC Nameethylaminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCNC(O)(O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C3H9NO3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-4-3(5,6)7/h7H,1-6H2;4-7H,2H2,1H3
InChIKeyPUZCIHMXXWOWSA-UHFFFAOYSA-N
XLogP-2.64
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 5-2.64
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 ethylaminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of ethylaminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87525234) is ethylaminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for ethylaminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for ethylaminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CCNC(O)(O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of ethylaminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is PUZCIHMXXWOWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C3H9NO3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-4-3(5,6)7/h7H,1-6H2;4-7H,2H2,1H3.
What are the key properties of ethylaminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
ethylaminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 338.36 g/mol, XLogP of -2.64, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethylaminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87525234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).