8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

C13H12ClNO2 — CID 609426

IUPAC8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(O)C1Nc2ccc(Cl)cc2C2C=CCC12
InChIInChI=1S/C13H12ClNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(8)12(15-11)13(16)17/h1-2,4-6,8-9,12,15H,3H2,(H,16,17)
InChIKeyXQVYWCCDLAHPNJ-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.88
Rot. Bonds1

About 8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 609426) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
PubChem CID609426
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(O)C1Nc2ccc(Cl)cc2C2C=CCC12
InChIInChI=1S/C13H12ClNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(8)12(15-11)13(16)17/h1-2,4-6,8-9,12,15H,3H2,(H,16,17)
InChIKeyXQVYWCCDLAHPNJ-UHFFFAOYSA-N
XLogP2.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The IUPAC name of 8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (CID 609426) is 8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.
What is the SMILES notation for 8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The canonical SMILES for 8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is O=C(O)C1Nc2ccc(Cl)cc2C2C=CCC12.
What is the InChIKey of 8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The InChIKey is XQVYWCCDLAHPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(8)12(15-11)13(16)17/h1-2,4-6,8-9,12,15H,3H2,(H,16,17).
What are the key properties of 8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 249.70 g/mol, XLogP of 2.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 609426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).