2-bromo-6-(2-ethylpyrrolidin-1-yl)benzoic acid

C13H16BrNO2 — CID 114888006

IUPAC2-bromo-6-(2-ethylpyrrolidin-1-yl)benzoic acid
SMILESCCC1CCCN1c1cccc(Br)c1C(=O)O
InChIInChI=1S/C13H16BrNO2/c1-2-9-5-4-8-15(9)11-7-3-6-10(14)12(11)13(16)17/h3,6-7,9H,2,4-5,8H2,1H3,(H,16,17)
InChIKeyJDYLBAMXODDZMA-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.53
Rot. Bonds3

About 2-bromo-6-(2-ethylpyrrolidin-1-yl)benzoic acid

2-bromo-6-(2-ethylpyrrolidin-1-yl)benzoic acid (PubChem CID 114888006) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-bromo-6-(2-ethylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(2-ethylpyrrolidin-1-yl)benzoic acid
PubChem CID114888006
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name2-bromo-6-(2-ethylpyrrolidin-1-yl)benzoic acid
SMILESCCC1CCCN1c1cccc(Br)c1C(=O)O
InChIInChI=1S/C13H16BrNO2/c1-2-9-5-4-8-15(9)11-7-3-6-10(14)12(11)13(16)17/h3,6-7,9H,2,4-5,8H2,1H3,(H,16,17)
InChIKeyJDYLBAMXODDZMA-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-6-(2-ethylpyrrolidin-1-yl)benzoic acid
CID 54882707
2-bromo-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
CID 114883345
2-[1-(3-bromo-2-carbamoylphenyl)pyrrolidin-2-yl]acetic acid
CID 114880101
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromobenzoic acid
CID 114888297
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid
CID 114888082
2-bromo-6-(4-propan-2-ylazepan-1-yl)benzoic acid
CID 114888271
2-bromo-6-(2,5-dimethylpiperidin-1-yl)benzoic acid
CID 114888306
2-(2-ethylpyrrolidin-1-yl)-6-fluorobenzenecarbothioamide
CID 79513153
2-bromo-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 114883248
2-(2-ethylpyrrolidin-1-yl)benzaldehyde
CID 60973642
[2-(2-ethylpyrrolidin-1-yl)phenyl]methanol
CID 60973877
4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid
CID 107935549

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-ethylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 2-bromo-6-(2-ethylpyrrolidin-1-yl)benzoic acid (CID 114888006) is 2-bromo-6-(2-ethylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 2-bromo-6-(2-ethylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 2-bromo-6-(2-ethylpyrrolidin-1-yl)benzoic acid is CCC1CCCN1c1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-(2-ethylpyrrolidin-1-yl)benzoic acid?
The InChIKey is JDYLBAMXODDZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-2-9-5-4-8-15(9)11-7-3-6-10(14)12(11)13(16)17/h3,6-7,9H,2,4-5,8H2,1H3,(H,16,17).
What are the key properties of 2-bromo-6-(2-ethylpyrrolidin-1-yl)benzoic acid?
2-bromo-6-(2-ethylpyrrolidin-1-yl)benzoic acid has a molecular weight of 298.18 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2-ethylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 114888006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).