5-bromo-2-[(3S)-morpholin-3-yl]benzoic acid

C11H12BrNO3 — CID 131436603

IUPAC5-bromo-2-[(3S)-morpholin-3-yl]benzoic acid
SMILESO=C(O)c1cc(Br)ccc1[C@H]1COCCN1
InChIInChI=1S/C11H12BrNO3/c12-7-1-2-8(9(5-7)11(14)15)10-6-16-4-3-13-10/h1-2,5,10,13H,3-4,6H2,(H,14,15)/t10-/m1/s1
InChIKeyFRQXFJGAKAEAAE-SNVBAGLBSA-N
MW286.12 g/mol
LogP1.81
Rot. Bonds2

About 5-bromo-2-[(3S)-morpholin-3-yl]benzoic acid

5-bromo-2-[(3S)-morpholin-3-yl]benzoic acid (PubChem CID 131436603) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 5-bromo-2-[(3S)-morpholin-3-yl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(3S)-morpholin-3-yl]benzoic acid
PubChem CID131436603
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name5-bromo-2-[(3S)-morpholin-3-yl]benzoic acid
SMILESO=C(O)c1cc(Br)ccc1[C@H]1COCCN1
InChIInChI=1S/C11H12BrNO3/c12-7-1-2-8(9(5-7)11(14)15)10-6-16-4-3-13-10/h1-2,5,10,13H,3-4,6H2,(H,14,15)/t10-/m1/s1
InChIKeyFRQXFJGAKAEAAE-SNVBAGLBSA-N
XLogP1.81
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(4-bromo-2-fluorophenyl)morpholine
CID 130618619
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3-morpholin-3-yl-2-nitrobenzoic acid
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2-methoxy-3-morpholin-3-ylbenzoic acid
CID 175436476
3-fluoro-2-morpholin-3-ylbenzoic acid
CID 154430314
3-(3-bromophenyl)morpholine;hydrochloride
CID 122156777
3-(6-bromonaphthalen-2-yl)morpholine
CID 175413265
2-amino-3-morpholin-3-ylbenzamide
CID 18403948
4-morpholin-3-ylbenzoic acid
CID 83439810
2,4-dibromo-6-[(3R)-morpholin-3-yl]phenol;hydrochloride
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(3S)-3-(2-bromo-4-methylphenyl)morpholine;hydrochloride
CID 171193090

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3S)-morpholin-3-yl]benzoic acid?
The IUPAC name of 5-bromo-2-[(3S)-morpholin-3-yl]benzoic acid (CID 131436603) is 5-bromo-2-[(3S)-morpholin-3-yl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(3S)-morpholin-3-yl]benzoic acid?
The canonical SMILES for 5-bromo-2-[(3S)-morpholin-3-yl]benzoic acid is O=C(O)c1cc(Br)ccc1[C@H]1COCCN1.
What is the InChIKey of 5-bromo-2-[(3S)-morpholin-3-yl]benzoic acid?
The InChIKey is FRQXFJGAKAEAAE-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H12BrNO3/c12-7-1-2-8(9(5-7)11(14)15)10-6-16-4-3-13-10/h1-2,5,10,13H,3-4,6H2,(H,14,15)/t10-/m1/s1.
What are the key properties of 5-bromo-2-[(3S)-morpholin-3-yl]benzoic acid?
5-bromo-2-[(3S)-morpholin-3-yl]benzoic acid has a molecular weight of 286.12 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3S)-morpholin-3-yl]benzoic acid is sourced from PubChem (CID 131436603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).