2-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid

C12H14BrNO3 — CID 82582275

IUPAC2-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
SMILESCOc1ccc(Br)c2c1CCN(CC(=O)O)C2
InChIInChI=1S/C12H14BrNO3/c1-17-11-3-2-10(13)9-6-14(7-12(15)16)5-4-8(9)11/h2-3H,4-7H2,1H3,(H,15,16)
InChIKeyNBDCYKWCMUJMPF-UHFFFAOYSA-N
MW300.15 g/mol
LogP1.90
Rot. Bonds3

About 2-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid

2-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid (PubChem CID 82582275) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
PubChem CID82582275
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name2-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
SMILESCOc1ccc(Br)c2c1CCN(CC(=O)O)C2
InChIInChI=1S/C12H14BrNO3/c1-17-11-3-2-10(13)9-6-14(7-12(15)16)5-4-8(9)11/h2-3H,4-7H2,1H3,(H,15,16)
InChIKeyNBDCYKWCMUJMPF-UHFFFAOYSA-N
XLogP1.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-(6-bromo-9-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-hydroxyethanone
CID 136545935
1-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 69451748
1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one
CID 62050465
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 18759834
2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166415824
2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylacetamide
CID 84599911
N-benzhydryl-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 69445488
2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid
CID 115368600
2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279794
2-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide
CID 110457090
tert-butyl N-[3-(8-amino-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate
CID 110456679
3-bromo-2-(2-carboxyethyl)-6-methoxybenzoic acid
CID 131881631

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
The IUPAC name of 2-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid (CID 82582275) is 2-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid.
What is the SMILES notation for 2-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
The canonical SMILES for 2-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid is COc1ccc(Br)c2c1CCN(CC(=O)O)C2.
What is the InChIKey of 2-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
The InChIKey is NBDCYKWCMUJMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-17-11-3-2-10(13)9-6-14(7-12(15)16)5-4-8(9)11/h2-3H,4-7H2,1H3,(H,15,16).
What are the key properties of 2-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
2-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid has a molecular weight of 300.15 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid is sourced from PubChem (CID 82582275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).