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

C20H19ClN2O3 — CID 2868192

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

4-(4-chlorophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 2868192) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 2868192
• Molecular Formula: C20H19ClN2O3
• Molecular Weight: 370.84 g/mol
• Exact Mass: 370.11
• IUPAC Name: 4-(4-chlorophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: CCOc1cc2c(c([N+](=O)[O-])c1)NC(c1ccc(Cl)cc1)C1CC=CC21
• InChI: InChI=1S/C20H19ClN2O3/c1-2-26-14-10-17-15-4-3-5-16(15)19(12-6-8-13(21)9-7-12)22-20(17)18(11-14)23(24)25/h3-4,6-11,15-16,19,22H,2,5H2,1H3
• InChIKey: QYAKBOFMEYSGMR-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 64.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.84
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(4-chlorophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 4-(4-chlorophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 2868192) is 4-(4-chlorophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for 4-(4-chlorophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCOc1cc2c(c([N+](=O)[O-])c1)NC(c1ccc(Cl)cc1)C1CC=CC21.

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

The InChIKey is QYAKBOFMEYSGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-2-26-14-10-17-15-4-3-5-16(15)19(12-6-8-13(21)9-7-12)22-20(17)18(11-14)23(24)25/h3-4,6-11,15-16,19,22H,2,5H2,1H3.

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

4-(4-chlorophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 370.84 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 2868192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).