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

C15H14BrNO4 — CID 136998296

IUPAC5-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2c(O)c(Br)cc3c2CCCCC3)on1
InChIInChI=1S/C15H14BrNO4/c16-10-6-8-4-2-1-3-5-9(8)13(14(10)18)12-7-11(15(19)20)17-21-12/h6-7,18H,1-5H2,(H,19,20)
InChIKeySNSWWFHDVMYDHE-UHFFFAOYSA-N
MW352.18 g/mol
LogP3.78
Rot. Bonds2

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

5-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 136998296) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is 5-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-1,2-oxazole-3-carboxylic acid
PubChem CID136998296
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name5-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2c(O)c(Br)cc3c2CCCCC3)on1
InChIInChI=1S/C15H14BrNO4/c16-10-6-8-4-2-1-3-5-9(8)13(14(10)18)12-7-11(15(19)20)17-21-12/h6-7,18H,1-5H2,(H,19,20)
InChIKeySNSWWFHDVMYDHE-UHFFFAOYSA-N
XLogP3.78
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-1,2-oxazole-3-carboxylic acid (CID 136998296) is 5-(2-bromo-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-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(2-bromo-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)c(Br)cc3c2CCCCC3)on1.
What is the InChIKey of 5-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is SNSWWFHDVMYDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c16-10-6-8-4-2-1-3-5-9(8)13(14(10)18)12-7-11(15(19)20)17-21-12/h6-7,18H,1-5H2,(H,19,20).
What are the key properties of 5-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-1,2-oxazole-3-carboxylic acid?
5-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-1,2-oxazole-3-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 5-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 136998296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).