6-iodo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H15IN2O2 — CID 2868871

About 6-iodo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

6-iodo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 2868871) has the molecular formula C18H15IN2O2 and a molecular weight of 418.23 g/mol. Its IUPAC name is 6-iodo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 6-iodo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 2868871
• Molecular Formula: C18H15IN2O2
• Molecular Weight: 418.23 g/mol
• Exact Mass: 418.02
• IUPAC Name: 6-iodo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: O=[N+]([O-])c1ccc(C2Nc3c(I)cccc3C3C=CCC32)cc1
• InChI: InChI=1S/C18H15IN2O2/c19-16-6-2-5-15-13-3-1-4-14(13)17(20-18(15)16)11-7-9-12(10-8-11)21(22)23/h1-3,5-10,13-14,17,20H,4H2
• InChIKey: CYIWVPWUCPMPAJ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 55.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.23
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 6-iodo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 6-iodo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 2868871) is 6-iodo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for 6-iodo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1ccc(C2Nc3c(I)cccc3C3C=CCC32)cc1.

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

The InChIKey is CYIWVPWUCPMPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IN2O2/c19-16-6-2-5-15-13-3-1-4-14(13)17(20-18(15)16)11-7-9-12(10-8-11)21(22)23/h1-3,5-10,13-14,17,20H,4H2.

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

6-iodo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 418.23 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-iodo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 2868871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).