3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid

C12H11Br2NO4 — CID 107971497

IUPAC3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOC1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C12H11Br2NO4/c13-8-3-7(4-9(14)5-8)10(16)15-12(11(17)18)1-2-19-6-12/h3-5H,1-2,6H2,(H,15,16)(H,17,18)
InChIKeyZMKMBYIAZVGXDR-UHFFFAOYSA-N
MW393.03 g/mol
LogP2.19
Rot. Bonds3

About 3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid

3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid (PubChem CID 107971497) has the molecular formula C12H11Br2NO4 and a molecular weight of 393.03 g/mol. Its IUPAC name is 3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid
PubChem CID107971497
Molecular FormulaC12H11Br2NO4
Molecular Weight393.03 g/mol
Exact Mass390.91
IUPAC Name3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOC1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C12H11Br2NO4/c13-8-3-7(4-9(14)5-8)10(16)15-12(11(17)18)1-2-19-6-12/h3-5H,1-2,6H2,(H,15,16)(H,17,18)
InChIKeyZMKMBYIAZVGXDR-UHFFFAOYSA-N
XLogP2.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.03
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid
CID 141279182
3-[(3,4,5-trifluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 64890377
3,5-dibromo-N-(3-methyloxolan-3-yl)benzamide
CID 103909392
3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 103925896
3-[(4-bromo-3-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 64889400
3-[(4-bromo-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 113396648
4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid
CID 113280104
3,5-dibromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 104630413
3-[(4-hydroxy-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 107674961
3-[[4-(dimethylamino)benzoyl]amino]oxolane-3-carboxylic acid
CID 64890394
3-[(4-fluoro-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 64890379
3-[(3-bromopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid
CID 120532728

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid (CID 107971497) is 3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid is O=C(NC1(C(=O)O)CCOC1)c1cc(Br)cc(Br)c1.
What is the InChIKey of 3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is ZMKMBYIAZVGXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2NO4/c13-8-3-7(4-9(14)5-8)10(16)15-12(11(17)18)1-2-19-6-12/h3-5H,1-2,6H2,(H,15,16)(H,17,18).
What are the key properties of 3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid?
3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid has a molecular weight of 393.03 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 107971497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).