(3aR,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H14BrClN2O2 — CID 126156772

About (3aR,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126156772) has the molecular formula C18H14BrClN2O2 and a molecular weight of 405.68 g/mol. Its IUPAC name is (3aR,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126156772
• Molecular Formula: C18H14BrClN2O2
• Molecular Weight: 405.68 g/mol
• Exact Mass: 403.99
• IUPAC Name: (3aR,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: O=[N+]([O-])c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2
• InChI: InChI=1S/C18H14BrClN2O2/c19-13-7-2-1-4-12(13)17-11-6-3-5-10(11)16-15(22(23)24)9-8-14(20)18(16)21-17/h1-5,7-11,17,21H,6H2/t10-,11-,17+/m1/s1
• InChIKey: BZTZVRMQBZZXLI-AGKHESDQSA-N
• XLogP: 5.84
• TPSA: 55.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.68
LogP ≤ 5	5.84
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': '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 (3aR,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126156772) is (3aR,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aR,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aR,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2.

What is the InChIKey of (3aR,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is BZTZVRMQBZZXLI-AGKHESDQSA-N. The full InChI is InChI=1S/C18H14BrClN2O2/c19-13-7-2-1-4-12(13)17-11-6-3-5-10(11)16-15(22(23)24)9-8-14(20)18(16)21-17/h1-5,7-11,17,21H,6H2/t10-,11-,17+/m1/s1.

What are the key properties of (3aR,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aR,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 405.68 g/mol, XLogP of 5.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bR)-4-(2-bromophenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126156772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).