2-(2,4-dioxo-1,3-diazinan-1-yl)-5-(hydroxymethyl)isoindole-1,3-dione

C13H11N3O5 — CID 172610462

IUPAC2-(2,4-dioxo-1,3-diazinan-1-yl)-5-(hydroxymethyl)isoindole-1,3-dione
SMILESO=C1CCN(N2C(=O)c3ccc(CO)cc3C2=O)C(=O)N1
InChIInChI=1S/C13H11N3O5/c17-6-7-1-2-8-9(5-7)12(20)16(11(8)19)15-4-3-10(18)14-13(15)21/h1-2,5,17H,3-4,6H2,(H,14,18,21)
InChIKeyMFWUPEUUYFAKMF-UHFFFAOYSA-N
MW289.25 g/mol
LogP-0.37
Rot. Bonds2

About 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-(hydroxymethyl)isoindole-1,3-dione

2-(2,4-dioxo-1,3-diazinan-1-yl)-5-(hydroxymethyl)isoindole-1,3-dione (PubChem CID 172610462) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-(hydroxymethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxo-1,3-diazinan-1-yl)-5-(hydroxymethyl)isoindole-1,3-dione
PubChem CID172610462
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name2-(2,4-dioxo-1,3-diazinan-1-yl)-5-(hydroxymethyl)isoindole-1,3-dione
SMILESO=C1CCN(N2C(=O)c3ccc(CO)cc3C2=O)C(=O)N1
InChIInChI=1S/C13H11N3O5/c17-6-7-1-2-8-9(5-7)12(20)16(11(8)19)15-4-3-10(18)14-13(15)21/h1-2,5,17H,3-4,6H2,(H,14,18,21)
InChIKeyMFWUPEUUYFAKMF-UHFFFAOYSA-N
XLogP-0.37
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-phenylpiperazin-1-yl)methyl]isoindole-1,3-dione
CID 172611076
5-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
CID 172611051
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 172611254
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-thiophen-3-ylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 172610964
5-[[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
CID 172611170
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione
CID 172610975
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]isoindole-1,3-dione
CID 172611125
5-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
CID 172611329
5-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
CID 172611413
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(N-pyridin-2-ylanilino)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 172611042
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 172611126
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 172611356

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-(hydroxymethyl)isoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-(hydroxymethyl)isoindole-1,3-dione (CID 172610462) is 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-(hydroxymethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-(hydroxymethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-(hydroxymethyl)isoindole-1,3-dione is O=C1CCN(N2C(=O)c3ccc(CO)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-(hydroxymethyl)isoindole-1,3-dione?
The InChIKey is MFWUPEUUYFAKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c17-6-7-1-2-8-9(5-7)12(20)16(11(8)19)15-4-3-10(18)14-13(15)21/h1-2,5,17H,3-4,6H2,(H,14,18,21).
What are the key properties of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-(hydroxymethyl)isoindole-1,3-dione?
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-(hydroxymethyl)isoindole-1,3-dione has a molecular weight of 289.25 g/mol, XLogP of -0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-(hydroxymethyl)isoindole-1,3-dione is sourced from PubChem (CID 172610462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).