3-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid

C15H14BrNO4 — CID 136998292

About 3-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid

3-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 136998292) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is 3-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid
• PubChem CID: 136998292
• Molecular Formula: C15H14BrNO4
• Molecular Weight: 352.18 g/mol
• Exact Mass: 351.01
• IUPAC Name: 3-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid
• SMILES: O=C(O)c1cc(-c2cc3c(c(Br)c2O)CCCCC3)no1
• InChI: InChI=1S/C15H14BrNO4/c16-13-9-5-3-1-2-4-8(9)6-10(14(13)18)11-7-12(15(19)20)21-17-11/h6-7,18H,1-5H2,(H,19,20)
• InChIKey: PDDJGVHMMMXBEX-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.18
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid?

The IUPAC name of 3-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid (CID 136998292) is 3-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid.

What is the SMILES notation for 3-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid?

The canonical SMILES for 3-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2cc3c(c(Br)c2O)CCCCC3)no1.

What is the InChIKey of 3-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid?

The InChIKey is PDDJGVHMMMXBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c16-13-9-5-3-1-2-4-8(9)6-10(14(13)18)11-7-12(15(19)20)21-17-11/h6-7,18H,1-5H2,(H,19,20).

What are the key properties of 3-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid?

3-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 352.18 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 136998292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).