4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

C19H15Cl2NO2 — CID 3124356

IUPAC4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESO=C(O)c1cccc2c1NC(c1ccc(Cl)cc1Cl)C1CC=CC21
InChIInChI=1S/C19H15Cl2NO2/c20-10-7-8-14(16(21)9-10)17-12-4-1-3-11(12)13-5-2-6-15(19(23)24)18(13)22-17/h1-3,5-9,11-12,17,22H,4H2,(H,23,24)
InChIKeySYTMKCPDBZVCEL-UHFFFAOYSA-N
MW360.24 g/mol
LogP5.52
Rot. Bonds2

About 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (PubChem CID 3124356) has the molecular formula C19H15Cl2NO2 and a molecular weight of 360.24 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
PubChem CID3124356
Molecular FormulaC19H15Cl2NO2
Molecular Weight360.24 g/mol
Exact Mass359.05
IUPAC Name4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESO=C(O)c1cccc2c1NC(c1ccc(Cl)cc1Cl)C1CC=CC21
InChIInChI=1S/C19H15Cl2NO2/c20-10-7-8-14(16(21)9-10)17-12-4-1-3-11(12)13-5-2-6-15(19(23)24)18(13)22-17/h1-3,5-9,11-12,17,22H,4H2,(H,23,24)
InChIKeySYTMKCPDBZVCEL-UHFFFAOYSA-N
XLogP5.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.24
LogP ≤ 55.52
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 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The IUPAC name of 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (CID 3124356) is 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The canonical SMILES for 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is O=C(O)c1cccc2c1NC(c1ccc(Cl)cc1Cl)C1CC=CC21.
What is the InChIKey of 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The InChIKey is SYTMKCPDBZVCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO2/c20-10-7-8-14(16(21)9-10)17-12-4-1-3-11(12)13-5-2-6-15(19(23)24)18(13)22-17/h1-3,5-9,11-12,17,22H,4H2,(H,23,24).
What are the key properties of 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid has a molecular weight of 360.24 g/mol, XLogP of 5.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is sourced from PubChem (CID 3124356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).