2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid

C16H20BrNO2 — CID 114888082

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid
SMILESO=C(O)c1c(Br)cccc1N1CCCC2CCCCC21
InChIInChI=1S/C16H20BrNO2/c17-12-7-3-9-14(15(12)16(19)20)18-10-4-6-11-5-1-2-8-13(11)18/h3,7,9,11,13H,1-2,4-6,8,10H2,(H,19,20)
InChIKeyZIIPNDZBWMKKEA-UHFFFAOYSA-N
MW338.25 g/mol
LogP4.31
Rot. Bonds2

About 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid (PubChem CID 114888082) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid
PubChem CID114888082
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid
SMILESO=C(O)c1c(Br)cccc1N1CCCC2CCCCC21
InChIInChI=1S/C16H20BrNO2/c17-12-7-3-9-14(15(12)16(19)20)18-10-4-6-11-5-1-2-8-13(11)18/h3,7,9,11,13H,1-2,4-6,8,10H2,(H,19,20)
InChIKeyZIIPNDZBWMKKEA-UHFFFAOYSA-N
XLogP4.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid with MolForge

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Related Compounds

2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromobenzoic acid
CID 114888297
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide
CID 102726457
2-bromo-6-(2-ethylpyrrolidin-1-yl)benzoic acid
CID 114888006
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-aminobenzoic acid
CID 115544942
2-amino-3-(2-cyclopentylpyrrolidin-1-yl)benzoic acid
CID 115545694
2-bromo-6-(2,5-dimethylpiperidin-1-yl)benzoic acid
CID 114888306
2-bromo-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 114888336
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-bromophenyl]ethanone
CID 102726722
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone
CID 115678205
2-[1-(3-bromo-2-carbamoylphenyl)pyrrolidin-2-yl]acetic acid
CID 114880101
2-bromo-6-(4-propan-2-ylazepan-1-yl)benzoic acid
CID 114888271
2-(2-cyclopentylpyrrolidin-1-yl)-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 79515430

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid (CID 114888082) is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid is O=C(O)c1c(Br)cccc1N1CCCC2CCCCC21.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid?
The InChIKey is ZIIPNDZBWMKKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c17-12-7-3-9-14(15(12)16(19)20)18-10-4-6-11-5-1-2-8-13(11)18/h3,7,9,11,13H,1-2,4-6,8,10H2,(H,19,20).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid?
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid has a molecular weight of 338.25 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid is sourced from PubChem (CID 114888082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).