2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromobenzoic acid

C15H18BrNO2 — CID 114888297

IUPAC2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromobenzoic acid
SMILESO=C(O)c1c(Br)cccc1N1CCCC2CCCC21
InChIInChI=1S/C15H18BrNO2/c16-11-6-2-8-13(14(11)15(18)19)17-9-3-5-10-4-1-7-12(10)17/h2,6,8,10,12H,1,3-5,7,9H2,(H,18,19)
InChIKeyBZPCIFUPRGAJOC-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.92
Rot. Bonds2

About 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromobenzoic acid

2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromobenzoic acid (PubChem CID 114888297) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromobenzoic acid.

Molecular Properties

Compound Name2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromobenzoic acid
PubChem CID114888297
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromobenzoic acid
SMILESO=C(O)c1c(Br)cccc1N1CCCC2CCCC21
InChIInChI=1S/C15H18BrNO2/c16-11-6-2-8-13(14(11)15(18)19)17-9-3-5-10-4-1-7-12(10)17/h2,6,8,10,12H,1,3-5,7,9H2,(H,18,19)
InChIKeyBZPCIFUPRGAJOC-UHFFFAOYSA-N
XLogP3.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromobenzoic acid with MolForge

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Related Compounds

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid
CID 114888082
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
2-amino-3-(2-cyclopentylpyrrolidin-1-yl)benzoic acid
CID 115545694
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-aminobenzoic acid
CID 115544942
2-bromo-6-(2,5-dimethylpiperidin-1-yl)benzoic acid
CID 114888306
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-bromo-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 114888336
2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid
CID 114888088
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone
CID 115678205
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-bromophenyl]ethanone
CID 102726722

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromobenzoic acid?
The IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromobenzoic acid (CID 114888297) is 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromobenzoic acid.
What is the SMILES notation for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromobenzoic acid?
The canonical SMILES for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromobenzoic acid is O=C(O)c1c(Br)cccc1N1CCCC2CCCC21.
What is the InChIKey of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromobenzoic acid?
The InChIKey is BZPCIFUPRGAJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c16-11-6-2-8-13(14(11)15(18)19)17-9-3-5-10-4-1-7-12(10)17/h2,6,8,10,12H,1,3-5,7,9H2,(H,18,19).
What are the key properties of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromobenzoic acid?
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromobenzoic acid has a molecular weight of 324.22 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromobenzoic acid is sourced from PubChem (CID 114888297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).