3-bromo-5-(3-oxomorpholin-4-yl)benzoic acid

C11H10BrNO4 — CID 165482524

IUPAC3-bromo-5-(3-oxomorpholin-4-yl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(N2CCOCC2=O)c1
InChIInChI=1S/C11H10BrNO4/c12-8-3-7(11(15)16)4-9(5-8)13-1-2-17-6-10(13)14/h3-5H,1-2,6H2,(H,15,16)
InChIKeyJMPXWWRGZFPHQV-UHFFFAOYSA-N
MW300.11 g/mol
LogP1.51
Rot. Bonds2

About 3-bromo-5-(3-oxomorpholin-4-yl)benzoic acid

3-bromo-5-(3-oxomorpholin-4-yl)benzoic acid (PubChem CID 165482524) has the molecular formula C11H10BrNO4 and a molecular weight of 300.11 g/mol. Its IUPAC name is 3-bromo-5-(3-oxomorpholin-4-yl)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(3-oxomorpholin-4-yl)benzoic acid
PubChem CID165482524
Molecular FormulaC11H10BrNO4
Molecular Weight300.11 g/mol
Exact Mass298.98
IUPAC Name3-bromo-5-(3-oxomorpholin-4-yl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(N2CCOCC2=O)c1
InChIInChI=1S/C11H10BrNO4/c12-8-3-7(11(15)16)4-9(5-8)13-1-2-17-6-10(13)14/h3-5H,1-2,6H2,(H,15,16)
InChIKeyJMPXWWRGZFPHQV-UHFFFAOYSA-N
XLogP1.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.11
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-oxomorpholin-4-yl)benzoic acid?
The IUPAC name of 3-bromo-5-(3-oxomorpholin-4-yl)benzoic acid (CID 165482524) is 3-bromo-5-(3-oxomorpholin-4-yl)benzoic acid.
What is the SMILES notation for 3-bromo-5-(3-oxomorpholin-4-yl)benzoic acid?
The canonical SMILES for 3-bromo-5-(3-oxomorpholin-4-yl)benzoic acid is O=C(O)c1cc(Br)cc(N2CCOCC2=O)c1.
What is the InChIKey of 3-bromo-5-(3-oxomorpholin-4-yl)benzoic acid?
The InChIKey is JMPXWWRGZFPHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO4/c12-8-3-7(11(15)16)4-9(5-8)13-1-2-17-6-10(13)14/h3-5H,1-2,6H2,(H,15,16).
What are the key properties of 3-bromo-5-(3-oxomorpholin-4-yl)benzoic acid?
3-bromo-5-(3-oxomorpholin-4-yl)benzoic acid has a molecular weight of 300.11 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-oxomorpholin-4-yl)benzoic acid is sourced from PubChem (CID 165482524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).