1-acetyl-6-bromo-3,4-dihydro-2H-quinoline-2-carboxylic acid

C12H12BrNO3 — CID 59625947

IUPAC1-acetyl-6-bromo-3,4-dihydro-2H-quinoline-2-carboxylic acid
SMILESCC(=O)N1c2ccc(Br)cc2CCC1C(=O)O
InChIInChI=1S/C12H12BrNO3/c1-7(15)14-10-5-3-9(13)6-8(10)2-4-11(14)12(16)17/h3,5-6,11H,2,4H2,1H3,(H,16,17)
InChIKeyCYRDVCDTKSMODE-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.20
Rot. Bonds1

About 1-acetyl-6-bromo-3,4-dihydro-2H-quinoline-2-carboxylic acid

1-acetyl-6-bromo-3,4-dihydro-2H-quinoline-2-carboxylic acid (PubChem CID 59625947) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 1-acetyl-6-bromo-3,4-dihydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-6-bromo-3,4-dihydro-2H-quinoline-2-carboxylic acid
PubChem CID59625947
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name1-acetyl-6-bromo-3,4-dihydro-2H-quinoline-2-carboxylic acid
SMILESCC(=O)N1c2ccc(Br)cc2CCC1C(=O)O
InChIInChI=1S/C12H12BrNO3/c1-7(15)14-10-5-3-9(13)6-8(10)2-4-11(14)12(16)17/h3,5-6,11H,2,4H2,1H3,(H,16,17)
InChIKeyCYRDVCDTKSMODE-UHFFFAOYSA-N
XLogP2.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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

Analyze 1-acetyl-6-bromo-3,4-dihydro-2H-quinoline-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 1-acetyl-6-bromo-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-acetyl-6-bromo-3,4-dihydro-2H-quinoline-2-carboxylic acid (CID 59625947) is 1-acetyl-6-bromo-3,4-dihydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-acetyl-6-bromo-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-acetyl-6-bromo-3,4-dihydro-2H-quinoline-2-carboxylic acid is CC(=O)N1c2ccc(Br)cc2CCC1C(=O)O.
What is the InChIKey of 1-acetyl-6-bromo-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The InChIKey is CYRDVCDTKSMODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-7(15)14-10-5-3-9(13)6-8(10)2-4-11(14)12(16)17/h3,5-6,11H,2,4H2,1H3,(H,16,17).
What are the key properties of 1-acetyl-6-bromo-3,4-dihydro-2H-quinoline-2-carboxylic acid?
1-acetyl-6-bromo-3,4-dihydro-2H-quinoline-2-carboxylic acid has a molecular weight of 298.14 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-6-bromo-3,4-dihydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 59625947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).