8-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

C18H13Cl3N2O3 — CID 5036311

About 8-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

8-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (PubChem CID 5036311) has the molecular formula C18H13Cl3N2O3 and a molecular weight of 411.67 g/mol. Its IUPAC name is 8-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.

Molecular Properties

• Compound Name: 8-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
• PubChem CID: 5036311
• Molecular Formula: C18H13Cl3N2O3
• Molecular Weight: 411.67 g/mol
• Exact Mass: 410.00
• IUPAC Name: 8-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
• SMILES: O=[N+]([O-])c1c(Cl)cc(O)c2c1C1C=CCC1C(c1ccc(Cl)cc1Cl)N2
• InChI: InChI=1S/C18H13Cl3N2O3/c19-8-4-5-11(12(20)6-8)16-10-3-1-2-9(10)15-17(22-16)14(24)7-13(21)18(15)23(25)26/h1-2,4-7,9-10,16,22,24H,3H2
• InChIKey: RHPWFSMGWWBNSF-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 75.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.67
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 8-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?

The IUPAC name of 8-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (CID 5036311) is 8-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.

What is the SMILES notation for 8-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?

The canonical SMILES for 8-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is O=[N+]([O-])c1c(Cl)cc(O)c2c1C1C=CCC1C(c1ccc(Cl)cc1Cl)N2.

What is the InChIKey of 8-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?

The InChIKey is RHPWFSMGWWBNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3N2O3/c19-8-4-5-11(12(20)6-8)16-10-3-1-2-9(10)15-17(22-16)14(24)7-13(21)18(15)23(25)26/h1-2,4-7,9-10,16,22,24H,3H2.

What are the key properties of 8-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?

8-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol has a molecular weight of 411.67 g/mol, XLogP of 6.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is sourced from PubChem (CID 5036311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).