8-bromo-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxylic acid

C12H9BrN2O3 — CID 86652301

IUPAC8-bromo-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)-c1ccc(Br)cc1OCC2
InChIInChI=1S/C12H9BrN2O3/c13-7-1-2-10-11(5-7)18-4-3-8-6-9(12(16)17)14-15(8)10/h1-2,5-6H,3-4H2,(H,16,17)
InChIKeyVKLGAFJYUWDYPJ-UHFFFAOYSA-N
MW309.12 g/mol
LogP2.27
Rot. Bonds1

About 8-bromo-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxylic acid

8-bromo-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxylic acid (PubChem CID 86652301) has the molecular formula C12H9BrN2O3 and a molecular weight of 309.12 g/mol. Its IUPAC name is 8-bromo-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxylic acid.

Molecular Properties

Compound Name8-bromo-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxylic acid
PubChem CID86652301
Molecular FormulaC12H9BrN2O3
Molecular Weight309.12 g/mol
Exact Mass307.98
IUPAC Name8-bromo-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)-c1ccc(Br)cc1OCC2
InChIInChI=1S/C12H9BrN2O3/c13-7-1-2-10-11(5-7)18-4-3-8-6-9(12(16)17)14-15(8)10/h1-2,5-6H,3-4H2,(H,16,17)
InChIKeyVKLGAFJYUWDYPJ-UHFFFAOYSA-N
XLogP2.27
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxylic acid?
The IUPAC name of 8-bromo-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxylic acid (CID 86652301) is 8-bromo-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxylic acid.
What is the SMILES notation for 8-bromo-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxylic acid?
The canonical SMILES for 8-bromo-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxylic acid is O=C(O)c1cc2n(n1)-c1ccc(Br)cc1OCC2.
What is the InChIKey of 8-bromo-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxylic acid?
The InChIKey is VKLGAFJYUWDYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O3/c13-7-1-2-10-11(5-7)18-4-3-8-6-9(12(16)17)14-15(8)10/h1-2,5-6H,3-4H2,(H,16,17).
What are the key properties of 8-bromo-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxylic acid?
8-bromo-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxylic acid has a molecular weight of 309.12 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxylic acid is sourced from PubChem (CID 86652301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).