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

C9H10ClNO2 — CID 135397392

IUPAC3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid
SMILESO=C(O)C1=C2CCCC2=CNC1Cl
InChIInChI=1S/C9H10ClNO2/c10-8-7(9(12)13)6-3-1-2-5(6)4-11-8/h4,8,11H,1-3H2,(H,12,13)
InChIKeyFVPUERCZNLSOFJ-UHFFFAOYSA-N
MW199.64 g/mol
LogP1.60
Rot. Bonds1

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

3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid (PubChem CID 135397392) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid
PubChem CID135397392
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid
SMILESO=C(O)C1=C2CCCC2=CNC1Cl
InChIInChI=1S/C9H10ClNO2/c10-8-7(9(12)13)6-3-1-2-5(6)4-11-8/h4,8,11H,1-3H2,(H,12,13)
InChIKeyFVPUERCZNLSOFJ-UHFFFAOYSA-N
XLogP1.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 51.60
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-Chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid
CID 135395676
Methyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135395996
Ethyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135397347
3-Bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid
CID 137347384

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid?
The IUPAC name of 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid (CID 135397392) is 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid?
The canonical SMILES for 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid is O=C(O)C1=C2CCCC2=CNC1Cl.
What is the InChIKey of 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid?
The InChIKey is FVPUERCZNLSOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/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-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid?
3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid has a molecular weight of 199.64 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid is sourced from PubChem (CID 135397392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).