methyl (3S)-6-bromo-3-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate

C11H12BrNO3 — CID 134965158

IUPACmethyl (3S)-6-bromo-3-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1C[C@@H](O)Cc2cc(Br)ccc21
InChIInChI=1S/C11H12BrNO3/c1-16-11(15)13-6-9(14)5-7-4-8(12)2-3-10(7)13/h2-4,9,14H,5-6H2,1H3/t9-/m0/s1
InChIKeyIUNOHSPSQRQRSU-VIFPVBQESA-N
MW286.12 g/mol
LogP1.94
Rot. Bonds

About methyl (3S)-6-bromo-3-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (3S)-6-bromo-3-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 134965158) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is methyl (3S)-6-bromo-3-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-6-bromo-3-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID134965158
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Namemethyl (3S)-6-bromo-3-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1C[C@@H](O)Cc2cc(Br)ccc21
InChIInChI=1S/C11H12BrNO3/c1-16-11(15)13-6-9(14)5-7-4-8(12)2-3-10(7)13/h2-4,9,14H,5-6H2,1H3/t9-/m0/s1
InChIKeyIUNOHSPSQRQRSU-VIFPVBQESA-N
XLogP1.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (3S)-6-bromo-3-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate 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 methyl (3S)-6-bromo-3-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl (3S)-6-bromo-3-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate (CID 134965158) is methyl (3S)-6-bromo-3-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (3S)-6-bromo-3-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (3S)-6-bromo-3-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1C[C@@H](O)Cc2cc(Br)ccc21.
What is the InChIKey of methyl (3S)-6-bromo-3-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is IUNOHSPSQRQRSU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-16-11(15)13-6-9(14)5-7-4-8(12)2-3-10(7)13/h2-4,9,14H,5-6H2,1H3/t9-/m0/s1.
What are the key properties of methyl (3S)-6-bromo-3-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (3S)-6-bromo-3-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 286.12 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-6-bromo-3-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 134965158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).