3-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanoic acid

C12H12BrNO3 — CID 156507049

IUPAC3-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N1CCCc2c(Br)cccc21
InChIInChI=1S/C12H12BrNO3/c13-9-4-1-5-10-8(9)3-2-6-14(10)11(15)7-12(16)17/h1,4-5H,2-3,6-7H2,(H,16,17)
InChIKeyOHUCJFMXXUVEHT-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.20
Rot. Bonds2

About 3-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanoic acid

3-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanoic acid (PubChem CID 156507049) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 3-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanoic acid
PubChem CID156507049
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name3-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N1CCCc2c(Br)cccc21
InChIInChI=1S/C12H12BrNO3/c13-9-4-1-5-10-8(9)3-2-6-14(10)11(15)7-12(16)17/h1,4-5H,2-3,6-7H2,(H,16,17)
InChIKeyOHUCJFMXXUVEHT-UHFFFAOYSA-N
XLogP2.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-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

(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cyclopent-3-en-1-ylmethanone
CID 75454585
1-[2-(propan-2-ylamino)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 61161658
1-[2-[(2-aminoacetyl)amino]acetyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 61162245
1-(3-methoxy-3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 103018301
2-amino-1-[5-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 18321799
1-(2-propan-2-ylsulfanylacetyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 60831334
1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-5-carbonitrile
CID 166409152
1-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 64611406
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide
CID 43120466
3-(6-fluoro-2,3-dihydroindol-1-yl)-3-oxopropanoic acid
CID 103502359
5-bromo-1-(2-chloroethenyl)-3,4-dihydro-2H-quinoline
CID 174707024
2-(1,1-diphenylethylsulfanyl)-1-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 22448980

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanoic acid (CID 156507049) is 3-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanoic acid is O=C(O)CC(=O)N1CCCc2c(Br)cccc21.
What is the InChIKey of 3-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanoic acid?
The InChIKey is OHUCJFMXXUVEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c13-9-4-1-5-10-8(9)3-2-6-14(10)11(15)7-12(16)17/h1,4-5H,2-3,6-7H2,(H,16,17).
What are the key properties of 3-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanoic acid?
3-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanoic acid has a molecular weight of 298.14 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanoic acid is sourced from PubChem (CID 156507049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).