5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

C11H11BrO2 — CID 72698331

IUPAC5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(O)C1CCc2c(Br)cccc2C1
InChIInChI=1S/C11H11BrO2/c12-10-3-1-2-7-6-8(11(13)14)4-5-9(7)10/h1-3,8H,4-6H2,(H,13,14)
InChIKeyUXJXCOISDYBOTM-UHFFFAOYSA-N
MW255.11 g/mol
LogP2.64
Rot. Bonds1

About 5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 72698331) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is 5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
PubChem CID72698331
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Name5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(O)C1CCc2c(Br)cccc2C1
InChIInChI=1S/C11H11BrO2/c12-10-3-1-2-7-6-8(11(13)14)4-5-9(7)10/h1-3,8H,4-6H2,(H,13,14)
InChIKeyUXJXCOISDYBOTM-UHFFFAOYSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (CID 72698331) is 5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is O=C(O)C1CCc2c(Br)cccc2C1.
What is the InChIKey of 5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is UXJXCOISDYBOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO2/c12-10-3-1-2-7-6-8(11(13)14)4-5-9(7)10/h1-3,8H,4-6H2,(H,13,14).
What are the key properties of 5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 255.11 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 72698331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).