4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

C24H19BrCl2N2O2S — CID 3124353

About 4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (PubChem CID 3124353) has the molecular formula C24H19BrCl2N2O2S and a molecular weight of 550.31 g/mol. Its IUPAC name is 4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
• PubChem CID: 3124353
• Molecular Formula: C24H19BrCl2N2O2S
• Molecular Weight: 550.31 g/mol
• Exact Mass: 547.97
• IUPAC Name: 4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
• SMILES: O=[N+]([O-])c1ccccc1SC1CC2C(c3cccc(Br)c3)Nc3ccc(Cl)cc3C2C1Cl
• InChI: InChI=1S/C24H19BrCl2N2O2S/c25-14-5-3-4-13(10-14)24-17-12-21(32-20-7-2-1-6-19(20)29(30)31)23(27)22(17)16-11-15(26)8-9-18(16)28-24/h1-11,17,21-24,28H,12H2
• InChIKey: KUAAYTYBXYXPSK-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 55.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.31
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The IUPAC name of 4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (CID 3124353) is 4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

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

The canonical SMILES for 4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is O=[N+]([O-])c1ccccc1SC1CC2C(c3cccc(Br)c3)Nc3ccc(Cl)cc3C2C1Cl.

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

The InChIKey is KUAAYTYBXYXPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrCl2N2O2S/c25-14-5-3-4-13(10-14)24-17-12-21(32-20-7-2-1-6-19(20)29(30)31)23(27)22(17)16-11-15(26)8-9-18(16)28-24/h1-11,17,21-24,28H,12H2.

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

4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline has a molecular weight of 550.31 g/mol, XLogP of 8.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is sourced from PubChem (CID 3124353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).