1-chloro-2-(2-nitrophenyl)sulfanyl-8-phenoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid

C25H21ClN2O5S — CID 5192983

About 1-chloro-2-(2-nitrophenyl)sulfanyl-8-phenoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid

1-chloro-2-(2-nitrophenyl)sulfanyl-8-phenoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 5192983) has the molecular formula C25H21ClN2O5S and a molecular weight of 496.97 g/mol. Its IUPAC name is 1-chloro-2-(2-nitrophenyl)sulfanyl-8-phenoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-chloro-2-(2-nitrophenyl)sulfanyl-8-phenoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
• PubChem CID: 5192983
• Molecular Formula: C25H21ClN2O5S
• Molecular Weight: 496.97 g/mol
• Exact Mass: 496.09
• IUPAC Name: 1-chloro-2-(2-nitrophenyl)sulfanyl-8-phenoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
• SMILES: O=C(O)C1Nc2ccc(Oc3ccccc3)cc2C2C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC12
• InChI: InChI=1S/C25H21ClN2O5S/c26-23-21(34-20-9-5-4-8-19(20)28(31)32)13-17-22(23)16-12-15(33-14-6-2-1-3-7-14)10-11-18(16)27-24(17)25(29)30/h1-12,17,21-24,27H,13H2,(H,29,30)
• InChIKey: QICYUDVFYQEDQH-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 101.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.97
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2-nitrophenyl)sulfanyl-8-phenoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid?

The IUPAC name of 1-chloro-2-(2-nitrophenyl)sulfanyl-8-phenoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid (CID 5192983) is 1-chloro-2-(2-nitrophenyl)sulfanyl-8-phenoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid.

What is the SMILES notation for 1-chloro-2-(2-nitrophenyl)sulfanyl-8-phenoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid?

The canonical SMILES for 1-chloro-2-(2-nitrophenyl)sulfanyl-8-phenoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid is O=C(O)C1Nc2ccc(Oc3ccccc3)cc2C2C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC12.

What is the InChIKey of 1-chloro-2-(2-nitrophenyl)sulfanyl-8-phenoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid?

The InChIKey is QICYUDVFYQEDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O5S/c26-23-21(34-20-9-5-4-8-19(20)28(31)32)13-17-22(23)16-12-15(33-14-6-2-1-3-7-14)10-11-18(16)27-24(17)25(29)30/h1-12,17,21-24,27H,13H2,(H,29,30).

What are the key properties of 1-chloro-2-(2-nitrophenyl)sulfanyl-8-phenoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid?

1-chloro-2-(2-nitrophenyl)sulfanyl-8-phenoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 496.97 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-(2-nitrophenyl)sulfanyl-8-phenoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 5192983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).