7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

C11H12BrNO3 — CID 58124804

IUPAC7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
SMILESCOc1cc2c(cc1Br)C(C(=O)O)NCC2
InChIInChI=1S/C11H12BrNO3/c1-16-9-4-6-2-3-13-10(11(14)15)7(6)5-8(9)12/h4-5,10,13H,2-3H2,1H3,(H,14,15)
InChIKeyGSZDKZDKGUCDPY-UHFFFAOYSA-N
MW286.13 g/mol
LogP1.73
Rot. Bonds2

About 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (PubChem CID 58124804) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
PubChem CID58124804
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Name7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
SMILESCOc1cc2c(cc1Br)C(C(=O)O)NCC2
InChIInChI=1S/C11H12BrNO3/c1-16-9-4-6-2-3-13-10(11(14)15)7(6)5-8(9)12/h4-5,10,13H,2-3H2,1H3,(H,14,15)
InChIKeyGSZDKZDKGUCDPY-UHFFFAOYSA-N
XLogP1.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-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 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The IUPAC name of 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (CID 58124804) is 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid.
What is the SMILES notation for 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The canonical SMILES for 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid is COc1cc2c(cc1Br)C(C(=O)O)NCC2.
What is the InChIKey of 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The InChIKey is GSZDKZDKGUCDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-16-9-4-6-2-3-13-10(11(14)15)7(6)5-8(9)12/h4-5,10,13H,2-3H2,1H3,(H,14,15).
What are the key properties of 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid has a molecular weight of 286.13 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid is sourced from PubChem (CID 58124804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).