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

C19H16Cl2N2O3 — CID 5203144

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

4-(2,4-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 5203144) has the molecular formula C19H16Cl2N2O3 and a molecular weight of 391.25 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 4-(2,4-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 5203144
• Molecular Formula: C19H16Cl2N2O3
• Molecular Weight: 391.25 g/mol
• Exact Mass: 390.05
• IUPAC Name: 4-(2,4-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cc([N+](=O)[O-])cc2c1NC(c1ccc(Cl)cc1Cl)C1CC=CC21
• InChI: InChI=1S/C19H16Cl2N2O3/c1-26-17-9-11(23(24)25)8-15-12-3-2-4-13(12)18(22-19(15)17)14-6-5-10(20)7-16(14)21/h2-3,5-9,12-13,18,22H,4H2,1H3
• InChIKey: JUZGYFWKGIPEEI-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 64.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.25
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', '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 4-(2,4-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 4-(2,4-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 5203144) is 4-(2,4-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for 4-(2,4-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([N+](=O)[O-])cc2c1NC(c1ccc(Cl)cc1Cl)C1CC=CC21.

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

The InChIKey is JUZGYFWKGIPEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3/c1-26-17-9-11(23(24)25)8-15-12-3-2-4-13(12)18(22-19(15)17)14-6-5-10(20)7-16(14)21/h2-3,5-9,12-13,18,22H,4H2,1H3.

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

4-(2,4-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 391.25 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 5203144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).