6,8,9-trichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

C13H10Cl3NO2 — CID 2975102

IUPAC6,8,9-trichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(O)C1Nc2c(Cl)cc(Cl)c(Cl)c2C2C=CCC12
InChIInChI=1S/C13H10Cl3NO2/c14-7-4-8(15)12-9(10(7)16)5-2-1-3-6(5)11(17-12)13(18)19/h1-2,4-6,11,17H,3H2,(H,18,19)
InChIKeyQPPYVZSFUYPJIJ-UHFFFAOYSA-N
MW318.59 g/mol
LogP4.19
Rot. Bonds1

About 6,8,9-trichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

6,8,9-trichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 2975102) has the molecular formula C13H10Cl3NO2 and a molecular weight of 318.59 g/mol. Its IUPAC name is 6,8,9-trichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6,8,9-trichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
PubChem CID2975102
Molecular FormulaC13H10Cl3NO2
Molecular Weight318.59 g/mol
Exact Mass316.98
IUPAC Name6,8,9-trichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(O)C1Nc2c(Cl)cc(Cl)c(Cl)c2C2C=CCC12
InChIInChI=1S/C13H10Cl3NO2/c14-7-4-8(15)12-9(10(7)16)5-2-1-3-6(5)11(17-12)13(18)19/h1-2,4-6,11,17H,3H2,(H,18,19)
InChIKeyQPPYVZSFUYPJIJ-UHFFFAOYSA-N
XLogP4.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.59
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8,9-trichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The IUPAC name of 6,8,9-trichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (CID 2975102) is 6,8,9-trichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.
What is the SMILES notation for 6,8,9-trichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The canonical SMILES for 6,8,9-trichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is O=C(O)C1Nc2c(Cl)cc(Cl)c(Cl)c2C2C=CCC12.
What is the InChIKey of 6,8,9-trichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The InChIKey is QPPYVZSFUYPJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3NO2/c14-7-4-8(15)12-9(10(7)16)5-2-1-3-6(5)11(17-12)13(18)19/h1-2,4-6,11,17H,3H2,(H,18,19).
What are the key properties of 6,8,9-trichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
6,8,9-trichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 318.59 g/mol, XLogP of 4.19, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,9-trichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 2975102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).