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

C16H24N4O5 — CID 87882006

IUPAChydroxymethyl acetate;methanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(=O)OCO.CN.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C3H6O3.CH5N/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-3(5)6-2-4;1-2/h7H,1-6H2;4H,2H2,1H3;2H2,1H3
InChIKeyUCJXCDMZGRHJOH-UHFFFAOYSA-N
MW352.39 g/mol
LogP-1.75
Rot. Bonds4

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

hydroxymethyl acetate;methanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87882006) has the molecular formula C16H24N4O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is hydroxymethyl acetate;methanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Namehydroxymethyl acetate;methanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87882006
Molecular FormulaC16H24N4O5
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Namehydroxymethyl acetate;methanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(=O)OCO.CN.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C3H6O3.CH5N/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-3(5)6-2-4;1-2/h7H,1-6H2;4H,2H2,1H3;2H2,1H3
InChIKeyUCJXCDMZGRHJOH-UHFFFAOYSA-N
XLogP-1.75
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 5-1.75
H-Bond Donors ≤ 52
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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Related Compounds

Acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87058229
Methylaminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87091475
Methylaminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87172279
1-[Ethoxy(methoxy)methoxy]ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87252566
2-Aminoethyl propanoate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87490100
2-Aminoacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87491311
(Hydroxymethylamino)methanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87507292
2-Aminoacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 87536030
Aminomethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87893433
2-(Hydroxymethylamino)acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 88019948
2-[Hydroxymethyl(methyl)amino]acetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 88104116
Methanamine;methyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 88197388

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl acetate;methanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of hydroxymethyl acetate;methanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87882006) is hydroxymethyl acetate;methanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for hydroxymethyl acetate;methanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for hydroxymethyl acetate;methanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CC(=O)OCO.CN.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of hydroxymethyl acetate;methanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is UCJXCDMZGRHJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C3H6O3.CH5N/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-3(5)6-2-4;1-2/h7H,1-6H2;4H,2H2,1H3;2H2,1H3.
What are the key properties of hydroxymethyl acetate;methanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
hydroxymethyl acetate;methanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 352.39 g/mol, XLogP of -1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl acetate;methanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87882006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).