3-(3-oxomorpholin-4-yl)benzoic acid

C11H11NO4 — CID 71464335

IUPAC3-(3-oxomorpholin-4-yl)benzoic acid
SMILESO=C(O)c1cccc(N2CCOCC2=O)c1
InChIInChI=1S/C11H11NO4/c13-10-7-16-5-4-12(10)9-3-1-2-8(6-9)11(14)15/h1-3,6H,4-5,7H2,(H,14,15)
InChIKeyAYPABEQYFZUAMF-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.75
Rot. Bonds2

About 3-(3-oxomorpholin-4-yl)benzoic acid

3-(3-oxomorpholin-4-yl)benzoic acid (PubChem CID 71464335) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-(3-oxomorpholin-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(3-oxomorpholin-4-yl)benzoic acid
PubChem CID71464335
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-(3-oxomorpholin-4-yl)benzoic acid
SMILESO=C(O)c1cccc(N2CCOCC2=O)c1
InChIInChI=1S/C11H11NO4/c13-10-7-16-5-4-12(10)9-3-1-2-8(6-9)11(14)15/h1-3,6H,4-5,7H2,(H,14,15)
InChIKeyAYPABEQYFZUAMF-UHFFFAOYSA-N
XLogP0.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxomorpholin-4-yl)benzoic acid?
The IUPAC name of 3-(3-oxomorpholin-4-yl)benzoic acid (CID 71464335) is 3-(3-oxomorpholin-4-yl)benzoic acid.
What is the SMILES notation for 3-(3-oxomorpholin-4-yl)benzoic acid?
The canonical SMILES for 3-(3-oxomorpholin-4-yl)benzoic acid is O=C(O)c1cccc(N2CCOCC2=O)c1.
What is the InChIKey of 3-(3-oxomorpholin-4-yl)benzoic acid?
The InChIKey is AYPABEQYFZUAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c13-10-7-16-5-4-12(10)9-3-1-2-8(6-9)11(14)15/h1-3,6H,4-5,7H2,(H,14,15).
What are the key properties of 3-(3-oxomorpholin-4-yl)benzoic acid?
3-(3-oxomorpholin-4-yl)benzoic acid has a molecular weight of 221.21 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxomorpholin-4-yl)benzoic acid is sourced from PubChem (CID 71464335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).