3-bromo-2-[(4-methylmorpholin-2-yl)methoxy]benzoic acid

C13H16BrNO4 — CID 79171337

IUPAC3-bromo-2-[(4-methylmorpholin-2-yl)methoxy]benzoic acid
SMILESCN1CCOC(COc2c(Br)cccc2C(=O)O)C1
InChIInChI=1S/C13H16BrNO4/c1-15-5-6-18-9(7-15)8-19-12-10(13(16)17)3-2-4-11(12)14/h2-4,9H,5-8H2,1H3,(H,16,17)
InChIKeyQFSRCEDUSJOCAC-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.86
Rot. Bonds4

About 3-bromo-2-[(4-methylmorpholin-2-yl)methoxy]benzoic acid

3-bromo-2-[(4-methylmorpholin-2-yl)methoxy]benzoic acid (PubChem CID 79171337) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 3-bromo-2-[(4-methylmorpholin-2-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(4-methylmorpholin-2-yl)methoxy]benzoic acid
PubChem CID79171337
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name3-bromo-2-[(4-methylmorpholin-2-yl)methoxy]benzoic acid
SMILESCN1CCOC(COc2c(Br)cccc2C(=O)O)C1
InChIInChI=1S/C13H16BrNO4/c1-15-5-6-18-9(7-15)8-19-12-10(13(16)17)3-2-4-11(12)14/h2-4,9H,5-8H2,1H3,(H,16,17)
InChIKeyQFSRCEDUSJOCAC-UHFFFAOYSA-N
XLogP1.86
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-bromo-2-[(4-methylmorpholin-2-yl)methoxy]phenyl]butan-2-amine
CID 79171162
3-[(4-methylmorpholin-2-yl)methoxy]benzoic acid
CID 79166366
(E)-3-[3-fluoro-2-[(4-methylmorpholin-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 115957029
3-bromo-2-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]benzoic acid
CID 61391183
2-[(2-bromo-3-pyridinyl)oxymethyl]-4-methylmorpholine
CID 79171247
[3-chloro-2-[(4-methylmorpholin-2-yl)methoxy]phenyl]methanol
CID 112612743
[3-bromo-5-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]methanol
CID 79171963
3-bromo-5-methoxy-4-[(4-methylmorpholin-2-yl)methoxy]benzaldehyde
CID 79172323
2-methyl-6-[(4-methylmorpholin-2-yl)methoxy]aniline
CID 79165775
3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid
CID 106929648
2-[(4-methylmorpholin-2-yl)methylsulfanyl]benzoic acid
CID 79165122
[3-chloro-2-[(4-methylmorpholin-2-yl)methoxy]phenyl]methanamine
CID 112607579

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(4-methylmorpholin-2-yl)methoxy]benzoic acid?
The IUPAC name of 3-bromo-2-[(4-methylmorpholin-2-yl)methoxy]benzoic acid (CID 79171337) is 3-bromo-2-[(4-methylmorpholin-2-yl)methoxy]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(4-methylmorpholin-2-yl)methoxy]benzoic acid?
The canonical SMILES for 3-bromo-2-[(4-methylmorpholin-2-yl)methoxy]benzoic acid is CN1CCOC(COc2c(Br)cccc2C(=O)O)C1.
What is the InChIKey of 3-bromo-2-[(4-methylmorpholin-2-yl)methoxy]benzoic acid?
The InChIKey is QFSRCEDUSJOCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-15-5-6-18-9(7-15)8-19-12-10(13(16)17)3-2-4-11(12)14/h2-4,9H,5-8H2,1H3,(H,16,17).
What are the key properties of 3-bromo-2-[(4-methylmorpholin-2-yl)methoxy]benzoic acid?
3-bromo-2-[(4-methylmorpholin-2-yl)methoxy]benzoic acid has a molecular weight of 330.18 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(4-methylmorpholin-2-yl)methoxy]benzoic acid is sourced from PubChem (CID 79171337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).