2-(2-bromomorpholin-4-yl)benzoic acid

C11H12BrNO3 — CID 175327642

IUPAC2-(2-bromomorpholin-4-yl)benzoic acid
SMILESO=C(O)c1ccccc1N1CCOC(Br)C1
InChIInChI=1S/C11H12BrNO3/c12-10-7-13(5-6-16-10)9-4-2-1-3-8(9)11(14)15/h1-4,10H,5-7H2,(H,14,15)
InChIKeyDFSVHZNXZJYXMV-UHFFFAOYSA-N
MW286.12 g/mol
LogP1.94
Rot. Bonds2

About 2-(2-bromomorpholin-4-yl)benzoic acid

2-(2-bromomorpholin-4-yl)benzoic acid (PubChem CID 175327642) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 2-(2-bromomorpholin-4-yl)benzoic acid.

Molecular Properties

Compound Name2-(2-bromomorpholin-4-yl)benzoic acid
PubChem CID175327642
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name2-(2-bromomorpholin-4-yl)benzoic acid
SMILESO=C(O)c1ccccc1N1CCOC(Br)C1
InChIInChI=1S/C11H12BrNO3/c12-10-7-13(5-6-16-10)9-4-2-1-3-8(9)11(14)15/h1-4,10H,5-7H2,(H,14,15)
InChIKeyDFSVHZNXZJYXMV-UHFFFAOYSA-N
XLogP1.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(4-phenylpiperidin-1-yl)benzoic acid
CID 125468631
2-(3-fluoroazetidin-1-yl)benzoic acid
CID 105448715
2-(3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 83819594
1-(2-carboxyphenyl)piperidine-4-carboxylic acid
CID 82537864
1-(2-carboxyphenyl)piperidine-3-carboxylic acid
CID 82537818
2-[(3S)-3-methylpiperazin-1-yl]benzoic acid
CID 45073200
2-(2-morpholin-4-ylphenyl)-2-oxoacetic acid
CID 117341791
2-(4-cyclopropylpiperazin-1-yl)benzoic acid
CID 28802166
2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid
CID 129394712
2-(3-hydroxy-4-methylpiperidin-1-yl)benzoic acid
CID 102958633
2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]benzoic acid
CID 129494363
2-(2,2-dimethylmorpholin-4-yl)benzoic acid
CID 43592982

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromomorpholin-4-yl)benzoic acid?
The IUPAC name of 2-(2-bromomorpholin-4-yl)benzoic acid (CID 175327642) is 2-(2-bromomorpholin-4-yl)benzoic acid.
What is the SMILES notation for 2-(2-bromomorpholin-4-yl)benzoic acid?
The canonical SMILES for 2-(2-bromomorpholin-4-yl)benzoic acid is O=C(O)c1ccccc1N1CCOC(Br)C1.
What is the InChIKey of 2-(2-bromomorpholin-4-yl)benzoic acid?
The InChIKey is DFSVHZNXZJYXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c12-10-7-13(5-6-16-10)9-4-2-1-3-8(9)11(14)15/h1-4,10H,5-7H2,(H,14,15).
What are the key properties of 2-(2-bromomorpholin-4-yl)benzoic acid?
2-(2-bromomorpholin-4-yl)benzoic acid has a molecular weight of 286.12 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromomorpholin-4-yl)benzoic acid is sourced from PubChem (CID 175327642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).