4-[(5-bromopyridine-2-carbonyl)amino]oxane-4-carboxylic acid

C12H13BrN2O4 — CID 115291548

IUPAC4-[(5-bromopyridine-2-carbonyl)amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)c1ccc(Br)cn1
InChIInChI=1S/C12H13BrN2O4/c13-8-1-2-9(14-7-8)10(16)15-12(11(17)18)3-5-19-6-4-12/h1-2,7H,3-6H2,(H,15,16)(H,17,18)
InChIKeyIEPLOLVKLOZXIV-UHFFFAOYSA-N
MW329.15 g/mol
LogP1.21
Rot. Bonds3

About 4-[(5-bromopyridine-2-carbonyl)amino]oxane-4-carboxylic acid

4-[(5-bromopyridine-2-carbonyl)amino]oxane-4-carboxylic acid (PubChem CID 115291548) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is 4-[(5-bromopyridine-2-carbonyl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromopyridine-2-carbonyl)amino]oxane-4-carboxylic acid
PubChem CID115291548
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name4-[(5-bromopyridine-2-carbonyl)amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)c1ccc(Br)cn1
InChIInChI=1S/C12H13BrN2O4/c13-8-1-2-9(14-7-8)10(16)15-12(11(17)18)3-5-19-6-4-12/h1-2,7H,3-6H2,(H,15,16)(H,17,18)
InChIKeyIEPLOLVKLOZXIV-UHFFFAOYSA-N
XLogP1.21
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid
CID 113280104
4-[(6-chloropyridazine-3-carbonyl)amino]oxane-4-carboxylic acid
CID 114037097
3-[(5-fluoropyridine-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 104638297
5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]pyridine-2-carboxamide
CID 79039270
4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid
CID 113280132
4-[(4-hydroxybenzoyl)amino]oxane-4-carboxylic acid
CID 115291748
4-[(3-methylpyridine-4-carbonyl)amino]oxane-4-carboxylic acid
CID 114278637
3-[(6-chloropyridine-3-carbonyl)amino]oxolane-3-carboxylic acid
CID 64888056
5-bromo-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyridine-2-carboxamide
CID 136516861
5-bromo-N-(3-methylpyrrolidin-3-yl)pyridine-2-carboxamide
CID 107422979
3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid
CID 107971497
3-[(3-bromopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid
CID 120532728

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromopyridine-2-carbonyl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(5-bromopyridine-2-carbonyl)amino]oxane-4-carboxylic acid (CID 115291548) is 4-[(5-bromopyridine-2-carbonyl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(5-bromopyridine-2-carbonyl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(5-bromopyridine-2-carbonyl)amino]oxane-4-carboxylic acid is O=C(NC1(C(=O)O)CCOCC1)c1ccc(Br)cn1.
What is the InChIKey of 4-[(5-bromopyridine-2-carbonyl)amino]oxane-4-carboxylic acid?
The InChIKey is IEPLOLVKLOZXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c13-8-1-2-9(14-7-8)10(16)15-12(11(17)18)3-5-19-6-4-12/h1-2,7H,3-6H2,(H,15,16)(H,17,18).
What are the key properties of 4-[(5-bromopyridine-2-carbonyl)amino]oxane-4-carboxylic acid?
4-[(5-bromopyridine-2-carbonyl)amino]oxane-4-carboxylic acid has a molecular weight of 329.15 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromopyridine-2-carbonyl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115291548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).