3-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid

C13H13BrClNO3 — CID 166295968

IUPAC3-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCc2c(Cl)cc(Br)cc2C1
InChIInChI=1S/C13H13BrClNO3/c1-7(13(18)19)12(17)16-3-2-10-8(6-16)4-9(14)5-11(10)15/h4-5,7H,2-3,6H2,1H3,(H,18,19)
InChIKeyHHUFYFRTGIVQFP-UHFFFAOYSA-N
MW346.61 g/mol
LogP2.71
Rot. Bonds2

About 3-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid

3-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid (PubChem CID 166295968) has the molecular formula C13H13BrClNO3 and a molecular weight of 346.61 g/mol. Its IUPAC name is 3-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid
PubChem CID166295968
Molecular FormulaC13H13BrClNO3
Molecular Weight346.61 g/mol
Exact Mass344.98
IUPAC Name3-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCc2c(Cl)cc(Br)cc2C1
InChIInChI=1S/C13H13BrClNO3/c1-7(13(18)19)12(17)16-3-2-10-8(6-16)4-9(14)5-11(10)15/h4-5,7H,2-3,6H2,1H3,(H,18,19)
InChIKeyHHUFYFRTGIVQFP-UHFFFAOYSA-N
XLogP2.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.61
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic 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

3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid
CID 122065637
1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 130119745
(2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 2409125
(2R)-1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropan-1-one
CID 167839462
1-(7-amino-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 11334950
5-chloro-7-fluoro-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 128738393
(2S)-2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentan-1-one
CID 119813567
7-(2-methylpropanoyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid
CID 110476748
6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175442568
5,7-dichloro-N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 126781100
2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentan-1-one;hydrochloride
CID 119813552
(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone
CID 106862189

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid (CID 166295968) is 3-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N1CCc2c(Cl)cc(Br)cc2C1.
What is the InChIKey of 3-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid?
The InChIKey is HHUFYFRTGIVQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO3/c1-7(13(18)19)12(17)16-3-2-10-8(6-16)4-9(14)5-11(10)15/h4-5,7H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 3-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid?
3-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid has a molecular weight of 346.61 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 166295968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).