3-Bromo-4-(pyrrolidin-1-ylcarbonyl)benzoic acid

HCID 69312488

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1ccc(C(=O)N2CCCC2)c(Br)c1
InChIKey: SLNUURIWHOHJRU-UHFFFAOYSA-N
Molecular formula: C12H12BrNO3
Average molar mass: 298.13 g/mol

Names & identifiers

Preferred name: 3-Bromo-4-(pyrrolidin-1-ylcarbonyl)benzoic acid
IUPAC: 3-bromo-4-(pyrrolidine-1-carbonyl)benzoic acid

Names & synonyms

SCHEMBL5103701SLNUURIWHOHJRU-UHFFFAOYSA-N3-bromo-4-(pyrrolidin-1-ylcarbonyl)benzoic acid

Database identifiers

PubChem CID: 69312488

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 57.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 315

Related reactions

13 records

New reaction record

HRID 125249As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 186019As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 820765As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1562553As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 2053761As productuspto-grants-2008_02

HRID 2053762As reactantuspto-grants-2008_02

HRID 2053823As reactantuspto-grants-2008_02

HRID 2053905As reactantuspto-grants-2008_02

Compound notes

Loading…