(2S)-6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C10H10BrNO2 — CID 97296326

IUPAC(2S)-6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCc2cc(Br)ccc2N1
InChIInChI=1S/C10H10BrNO2/c11-7-2-4-8-6(5-7)1-3-9(12-8)10(13)14/h2,4-5,9,12H,1,3H2,(H,13,14)/t9-/m0/s1
InChIKeyKJSAITYVBBIGAG-VIFPVBQESA-N
MW256.10 g/mol
LogP2.26
Rot. Bonds1

About (2S)-6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

(2S)-6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 97296326) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is (2S)-6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID97296326
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name(2S)-6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCc2cc(Br)ccc2N1
InChIInChI=1S/C10H10BrNO2/c11-7-2-4-8-6(5-7)1-3-9(12-8)10(13)14/h2,4-5,9,12H,1,3H2,(H,13,14)/t9-/m0/s1
InChIKeyKJSAITYVBBIGAG-VIFPVBQESA-N
XLogP2.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

8-bromo-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-3-carboxylic acid
CID 84643345
argon;1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 158312958
6-methoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride
CID 70503014
methyl 2-(6-bromo-1,2,3,4-tetrahydroquinolin-2-yl)acetate
CID 10401600
6-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 20618904
(2S)-7-amino-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 130648417
6-bromo-2-phenyl-1,2,3,4-tetrahydroquinoline
CID 164550250
4-(6-bromo-1,2,3,4-tetrahydroquinolin-2-yl)cyclohexan-1-one
CID 67530268
benzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate
CID 175268961
(2S)-5-bromo-N-methoxy-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 146165201
2,3,4,5-tetrahydro-1H-1-benzazepine-2-carboxylic acid
CID 75355585
2-(6-bromo-1,2,3,4-tetrahydroquinolin-2-yl)-N-methylethanamine
CID 84641162

Frequently Asked Questions

What is the IUPAC name of (2S)-6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of (2S)-6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 97296326) is (2S)-6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for (2S)-6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for (2S)-6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is O=C(O)[C@@H]1CCc2cc(Br)ccc2N1.
What is the InChIKey of (2S)-6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is KJSAITYVBBIGAG-VIFPVBQESA-N. The full InChI is InChI=1S/C10H10BrNO2/c11-7-2-4-8-6(5-7)1-3-9(12-8)10(13)14/h2,4-5,9,12H,1,3H2,(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
(2S)-6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 256.10 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 97296326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).