5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-3-carboxylic acid

C13H10BrNO5 — CID 18802122

IUPAC5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3c(cc2Br)OCCCO3)on1
InChIInChI=1S/C13H10BrNO5/c14-8-5-12-11(18-2-1-3-19-12)4-7(8)10-6-9(13(16)17)15-20-10/h4-6H,1-3H2,(H,16,17)
InChIKeySJFUCPVPZLHHOW-UHFFFAOYSA-N
MW340.13 g/mol
LogP2.96
Rot. Bonds2

About 5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-3-carboxylic acid

5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 18802122) has the molecular formula C13H10BrNO5 and a molecular weight of 340.13 g/mol. Its IUPAC name is 5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-3-carboxylic acid
PubChem CID18802122
Molecular FormulaC13H10BrNO5
Molecular Weight340.13 g/mol
Exact Mass338.97
IUPAC Name5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3c(cc2Br)OCCCO3)on1
InChIInChI=1S/C13H10BrNO5/c14-8-5-12-11(18-2-1-3-19-12)4-7(8)10-6-9(13(16)17)15-20-10/h4-6H,1-3H2,(H,16,17)
InChIKeySJFUCPVPZLHHOW-UHFFFAOYSA-N
XLogP2.96
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.13
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-3-carboxylic acid (CID 18802122) is 5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(-c2cc3c(cc2Br)OCCCO3)on1.
What is the InChIKey of 5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is SJFUCPVPZLHHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO5/c14-8-5-12-11(18-2-1-3-19-12)4-7(8)10-6-9(13(16)17)15-20-10/h4-6H,1-3H2,(H,16,17).
What are the key properties of 5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-3-carboxylic acid?
5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 340.13 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 18802122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).