3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid

C9H10BrNO2 — CID 137347384

IUPAC3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid
SMILESO=C(O)C1=C2CCCC2=CNC1Br
InChIInChI=1S/C9H10BrNO2/c10-8-7(9(12)13)6-3-1-2-5(6)4-11-8/h4,8,11H,1-3H2,(H,12,13)
InChIKeySFHLNWIRNCZXPH-UHFFFAOYSA-N
MW244.09 g/mol
LogP1.76
Rot. Bonds1

About 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid

3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid (PubChem CID 137347384) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid
PubChem CID137347384
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid
SMILESO=C(O)C1=C2CCCC2=CNC1Br
InChIInChI=1S/C9H10BrNO2/c10-8-7(9(12)13)6-3-1-2-5(6)4-11-8/h4,8,11H,1-3H2,(H,12,13)
InChIKeySFHLNWIRNCZXPH-UHFFFAOYSA-N
XLogP1.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-oxo-2H,3H,5H,6H,7H-cyclopenta[c]pyridine-4-carboxylic acid
CID 82600001
3-Bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid
CID 135394785
Ethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135395015
Methyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135396128
3-Chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid
CID 135397392

Frequently Asked Questions

What is the IUPAC name of 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid?
The IUPAC name of 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid (CID 137347384) is 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid?
The canonical SMILES for 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid is O=C(O)C1=C2CCCC2=CNC1Br.
What is the InChIKey of 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid?
The InChIKey is SFHLNWIRNCZXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c10-8-7(9(12)13)6-3-1-2-5(6)4-11-8/h4,8,11H,1-3H2,(H,12,13).
What are the key properties of 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid?
3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid has a molecular weight of 244.09 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid is sourced from PubChem (CID 137347384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).