4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid

C13H14BrNO4 — CID 113280104

IUPAC4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO4/c14-10-3-1-9(2-4-10)11(16)15-13(12(17)18)5-7-19-8-6-13/h1-4H,5-8H2,(H,15,16)(H,17,18)
InChIKeyYRIJJBQOVZJDKK-UHFFFAOYSA-N
MW328.16 g/mol
LogP1.81
Rot. Bonds3

About 4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid

4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid (PubChem CID 113280104) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid
PubChem CID113280104
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO4/c14-10-3-1-9(2-4-10)11(16)15-13(12(17)18)5-7-19-8-6-13/h1-4H,5-8H2,(H,15,16)(H,17,18)
InChIKeyYRIJJBQOVZJDKK-UHFFFAOYSA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-hydroxybenzoyl)amino]oxane-4-carboxylic acid
CID 115291748
4-[(5-bromopyridine-2-carbonyl)amino]oxane-4-carboxylic acid
CID 115291548
4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid
CID 113280132
3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid
CID 107971497
4-[(4-hydroxy-3-methylbenzoyl)amino]oxane-4-carboxylic acid
CID 107675089
4-(2,3-dihydro-1-benzofuran-5-carbonylamino)oxane-4-carboxylic acid
CID 115291715
3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 103925896
4-[(3-fluoro-4-methoxybenzoyl)amino]oxane-4-carboxylic acid
CID 115291543
3-[(4-bromo-3-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 64889400
3-[(4-bromo-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 113396648
3-[[4-(dimethylamino)benzoyl]amino]oxolane-3-carboxylic acid
CID 64890394
4-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]oxane-4-carboxylic acid
CID 72884900

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid (CID 113280104) is 4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid is O=C(NC1(C(=O)O)CCOCC1)c1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid?
The InChIKey is YRIJJBQOVZJDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c14-10-3-1-9(2-4-10)11(16)15-13(12(17)18)5-7-19-8-6-13/h1-4H,5-8H2,(H,15,16)(H,17,18).
What are the key properties of 4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid?
4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid has a molecular weight of 328.16 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 113280104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).