5-bromo-2-(3,3-dimethylmorpholin-4-yl)benzoic acid

C13H16BrNO3 — CID 114895703

IUPAC5-bromo-2-(3,3-dimethylmorpholin-4-yl)benzoic acid
SMILESCC1(C)COCCN1c1ccc(Br)cc1C(=O)O
InChIInChI=1S/C13H16BrNO3/c1-13(2)8-18-6-5-15(13)11-4-3-9(14)7-10(11)12(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyMGWHDCZQGCRBBJ-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.76
Rot. Bonds2

About 5-bromo-2-(3,3-dimethylmorpholin-4-yl)benzoic acid

5-bromo-2-(3,3-dimethylmorpholin-4-yl)benzoic acid (PubChem CID 114895703) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 5-bromo-2-(3,3-dimethylmorpholin-4-yl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(3,3-dimethylmorpholin-4-yl)benzoic acid
PubChem CID114895703
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name5-bromo-2-(3,3-dimethylmorpholin-4-yl)benzoic acid
SMILESCC1(C)COCCN1c1ccc(Br)cc1C(=O)O
InChIInChI=1S/C13H16BrNO3/c1-13(2)8-18-6-5-15(13)11-4-3-9(14)7-10(11)12(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyMGWHDCZQGCRBBJ-UHFFFAOYSA-N
XLogP2.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,3-dimethylmorpholin-4-yl)benzoic acid?
The IUPAC name of 5-bromo-2-(3,3-dimethylmorpholin-4-yl)benzoic acid (CID 114895703) is 5-bromo-2-(3,3-dimethylmorpholin-4-yl)benzoic acid.
What is the SMILES notation for 5-bromo-2-(3,3-dimethylmorpholin-4-yl)benzoic acid?
The canonical SMILES for 5-bromo-2-(3,3-dimethylmorpholin-4-yl)benzoic acid is CC1(C)COCCN1c1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(3,3-dimethylmorpholin-4-yl)benzoic acid?
The InChIKey is MGWHDCZQGCRBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-13(2)8-18-6-5-15(13)11-4-3-9(14)7-10(11)12(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 5-bromo-2-(3,3-dimethylmorpholin-4-yl)benzoic acid?
5-bromo-2-(3,3-dimethylmorpholin-4-yl)benzoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,3-dimethylmorpholin-4-yl)benzoic acid is sourced from PubChem (CID 114895703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).