2-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid

C12H11BrO4 — CID 117481511

IUPAC2-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1c(O)c(Br)cc2c1CCCC2
InChIInChI=1S/C12H11BrO4/c13-8-5-6-3-1-2-4-7(6)9(10(8)14)11(15)12(16)17/h5,14H,1-4H2,(H,16,17)
InChIKeyGWVXGXQZOHUSCN-UHFFFAOYSA-N
MW299.12 g/mol
LogP2.30
Rot. Bonds2

About 2-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid

2-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid (PubChem CID 117481511) has the molecular formula C12H11BrO4 and a molecular weight of 299.12 g/mol. Its IUPAC name is 2-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid
PubChem CID117481511
Molecular FormulaC12H11BrO4
Molecular Weight299.12 g/mol
Exact Mass297.98
IUPAC Name2-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1c(O)c(Br)cc2c1CCCC2
InChIInChI=1S/C12H11BrO4/c13-8-5-6-3-1-2-4-7(6)9(10(8)14)11(15)12(16)17/h5,14H,1-4H2,(H,16,17)
InChIKeyGWVXGXQZOHUSCN-UHFFFAOYSA-N
XLogP2.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.30
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-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid?
The IUPAC name of 2-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid (CID 117481511) is 2-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid is O=C(O)C(=O)c1c(O)c(Br)cc2c1CCCC2.
What is the InChIKey of 2-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid?
The InChIKey is GWVXGXQZOHUSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO4/c13-8-5-6-3-1-2-4-7(6)9(10(8)14)11(15)12(16)17/h5,14H,1-4H2,(H,16,17).
What are the key properties of 2-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid?
2-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid has a molecular weight of 299.12 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid is sourced from PubChem (CID 117481511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).