3-[7-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C13H12N2O5 — CID 171781790

IUPAC3-[7-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2c(=O)oc3c(CO)cccc32)C(=O)N1
InChIInChI=1S/C13H12N2O5/c16-6-7-2-1-3-8-11(7)20-13(19)15(8)9-4-5-10(17)14-12(9)18/h1-3,9,16H,4-6H2,(H,14,17,18)
InChIKeyHTJXMDSWYALURM-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.06
Rot. Bonds2

About 3-[7-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[7-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 171781790) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-[7-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
PubChem CID171781790
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name3-[7-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2c(=O)oc3c(CO)cccc32)C(=O)N1
InChIInChI=1S/C13H12N2O5/c16-6-7-2-1-3-8-11(7)20-13(19)15(8)9-4-5-10(17)14-12(9)18/h1-3,9,16H,4-6H2,(H,14,17,18)
InChIKeyHTJXMDSWYALURM-UHFFFAOYSA-N
XLogP0.06
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(7-hydroxy-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 155177543
3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 138695883
3-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
CID 176736401
3-(6-ethyl-7-fluoro-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 176558678
tert-butyl N-[3-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]propyl]carbamate
CID 138694928
tert-butyl-[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethoxy]ethyl]carbamic acid
CID 138695486
1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde
CID 168874674
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate
CID 170978800
2-methylbutane;3-(2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 167594496
3-[5-(hydroxymethyl)-1-oxo-3H-imidazo[1,5-a]indol-2-yl]piperidine-2,6-dione
CID 171488084
3-(3-cyclopropyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138496531
3-(6-amino-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 170777922

Frequently Asked Questions

What is the IUPAC name of 3-[7-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 171781790) is 3-[7-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is O=C1CCC(n2c(=O)oc3c(CO)cccc32)C(=O)N1.
What is the InChIKey of 3-[7-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?
The InChIKey is HTJXMDSWYALURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c16-6-7-2-1-3-8-11(7)20-13(19)15(8)9-4-5-10(17)14-12(9)18/h1-3,9,16H,4-6H2,(H,14,17,18).
What are the key properties of 3-[7-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?
3-[7-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 276.25 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 171781790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).