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

C15H15NO4 — CID 136932474

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

5-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 136932474) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 5-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-1,2-oxazole-3-carboxylic acid
• PubChem CID: 136932474
• Molecular Formula: C15H15NO4
• Molecular Weight: 273.29 g/mol
• Exact Mass: 273.10
• IUPAC Name: 5-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-1,2-oxazole-3-carboxylic acid
• SMILES: O=C(O)c1cc(-c2c(O)ccc3c2CCCCC3)on1
• InChI: InChI=1S/C15H15NO4/c17-12-7-6-9-4-2-1-3-5-10(9)14(12)13-8-11(15(18)19)16-20-13/h6-8,17H,1-5H2,(H,18,19)
• InChIKey: RUEUTORVEPJFSD-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	273.29
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-1,2-oxazole-3-carboxylic acid (CID 136932474) is 5-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-1,2-oxazole-3-carboxylic acid.

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

The canonical SMILES for 5-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(-c2c(O)ccc3c2CCCCC3)on1.

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

The InChIKey is RUEUTORVEPJFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c17-12-7-6-9-4-2-1-3-5-10(9)14(12)13-8-11(15(18)19)16-20-13/h6-8,17H,1-5H2,(H,18,19).

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

5-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 136932474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).