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

C13H13BrO4 — CID 117498093

IUPAC2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1c(O)c(Br)cc2c1CCCCC2
InChIInChI=1S/C13H13BrO4/c14-9-6-7-4-2-1-3-5-8(7)10(11(9)15)12(16)13(17)18/h6,15H,1-5H2,(H,17,18)
InChIKeyORBCCVOUEUDTQJ-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.69
Rot. Bonds2

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

2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-2-oxoacetic acid (PubChem CID 117498093) has the molecular formula C13H13BrO4 and a molecular weight of 313.15 g/mol. Its IUPAC name is 2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-2-oxoacetic acid
PubChem CID117498093
Molecular FormulaC13H13BrO4
Molecular Weight313.15 g/mol
Exact Mass312.00
IUPAC Name2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1c(O)c(Br)cc2c1CCCCC2
InChIInChI=1S/C13H13BrO4/c14-9-6-7-4-2-1-3-5-8(7)10(11(9)15)12(16)13(17)18/h6,15H,1-5H2,(H,17,18)
InChIKeyORBCCVOUEUDTQJ-UHFFFAOYSA-N
XLogP2.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-2-oxoacetic acid?
The IUPAC name of 2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-2-oxoacetic acid (CID 117498093) is 2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-2-oxoacetic acid is O=C(O)C(=O)c1c(O)c(Br)cc2c1CCCCC2.
What is the InChIKey of 2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-2-oxoacetic acid?
The InChIKey is ORBCCVOUEUDTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO4/c14-9-6-7-4-2-1-3-5-8(7)10(11(9)15)12(16)13(17)18/h6,15H,1-5H2,(H,17,18).
What are the key properties of 2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-2-oxoacetic acid?
2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-2-oxoacetic acid has a molecular weight of 313.15 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-2-oxoacetic acid is sourced from PubChem (CID 117498093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).