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

C15H22N4O3 — CID 87091367

IUPAC1-aminopropan-1-ol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC(N)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C3H9NO/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)5/h7H,1-6H2;3,5H,2,4H2,1H3
InChIKeyMXLFTSSQAFCKLA-UHFFFAOYSA-N
MW306.37 g/mol
LogP-1.15
Rot. Bonds4

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

1-aminopropan-1-ol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87091367) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-aminopropan-1-ol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name1-aminopropan-1-ol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87091367
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name1-aminopropan-1-ol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC(N)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C3H9NO/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)5/h7H,1-6H2;3,5H,2,4H2,1H3
InChIKeyMXLFTSSQAFCKLA-UHFFFAOYSA-N
XLogP-1.15
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 5-1.15
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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Related Compounds

Ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87059887
2-Amino-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87065686
Aminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87067384
Methanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87071751
2-Amino-2-(hydroxymethyl)propane-1,3-diol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 87078221
1-Aminoethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87091436
Methylaminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87091475
[Bis(hydroxymethylamino)methylamino]methanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87109770
Methylaminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 87118739
Propane-1,3-diamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87131290
Ethane-1,2-diamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87132249
Methylaminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87172279

Frequently Asked Questions

What is the IUPAC name of 1-aminopropan-1-ol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 1-aminopropan-1-ol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87091367) is 1-aminopropan-1-ol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 1-aminopropan-1-ol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 1-aminopropan-1-ol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CCC(N)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 1-aminopropan-1-ol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is MXLFTSSQAFCKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C3H9NO/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)5/h7H,1-6H2;3,5H,2,4H2,1H3.
What are the key properties of 1-aminopropan-1-ol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
1-aminopropan-1-ol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 306.37 g/mol, XLogP of -1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropan-1-ol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87091367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).