3-(1,3-dioxoisoindol-2-yl)oxycarbonylmorpholine-4-carboxylic acid

C14H12N2O7 — CID 172771567

IUPAC3-(1,3-dioxoisoindol-2-yl)oxycarbonylmorpholine-4-carboxylic acid
SMILESO=C(ON1C(=O)c2ccccc2C1=O)C1COCCN1C(=O)O
InChIInChI=1S/C14H12N2O7/c17-11-8-3-1-2-4-9(8)12(18)16(11)23-13(19)10-7-22-6-5-15(10)14(20)21/h1-4,10H,5-7H2,(H,20,21)
InChIKeyNAGKKGXSDIOISS-UHFFFAOYSA-N
MW320.26 g/mol
LogP0.12
Rot. Bonds2

About 3-(1,3-dioxoisoindol-2-yl)oxycarbonylmorpholine-4-carboxylic acid

3-(1,3-dioxoisoindol-2-yl)oxycarbonylmorpholine-4-carboxylic acid (PubChem CID 172771567) has the molecular formula C14H12N2O7 and a molecular weight of 320.26 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)oxycarbonylmorpholine-4-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)oxycarbonylmorpholine-4-carboxylic acid
PubChem CID172771567
Molecular FormulaC14H12N2O7
Molecular Weight320.26 g/mol
Exact Mass320.06
IUPAC Name3-(1,3-dioxoisoindol-2-yl)oxycarbonylmorpholine-4-carboxylic acid
SMILESO=C(ON1C(=O)c2ccccc2C1=O)C1COCCN1C(=O)O
InChIInChI=1S/C14H12N2O7/c17-11-8-3-1-2-4-9(8)12(18)16(11)23-13(19)10-7-22-6-5-15(10)14(20)21/h1-4,10H,5-7H2,(H,20,21)
InChIKeyNAGKKGXSDIOISS-UHFFFAOYSA-N
XLogP0.12
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)oxycarbonylmorpholine-4-carboxylic acid?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)oxycarbonylmorpholine-4-carboxylic acid (CID 172771567) is 3-(1,3-dioxoisoindol-2-yl)oxycarbonylmorpholine-4-carboxylic acid.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)oxycarbonylmorpholine-4-carboxylic acid?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)oxycarbonylmorpholine-4-carboxylic acid is O=C(ON1C(=O)c2ccccc2C1=O)C1COCCN1C(=O)O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)oxycarbonylmorpholine-4-carboxylic acid?
The InChIKey is NAGKKGXSDIOISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O7/c17-11-8-3-1-2-4-9(8)12(18)16(11)23-13(19)10-7-22-6-5-15(10)14(20)21/h1-4,10H,5-7H2,(H,20,21).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)oxycarbonylmorpholine-4-carboxylic acid?
3-(1,3-dioxoisoindol-2-yl)oxycarbonylmorpholine-4-carboxylic acid has a molecular weight of 320.26 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)oxycarbonylmorpholine-4-carboxylic acid is sourced from PubChem (CID 172771567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).