(3aR,4R,9bR)-4-(2-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H19BrN2O2 — CID 7316506

About (3aR,4R,9bR)-4-(2-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bR)-4-(2-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 7316506) has the molecular formula C20H19BrN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is (3aR,4R,9bR)-4-(2-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4R,9bR)-4-(2-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 7316506
• Molecular Formula: C20H19BrN2O2
• Molecular Weight: 399.29 g/mol
• Exact Mass: 398.06
• IUPAC Name: (3aR,4R,9bR)-4-(2-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Cc1cc([N+](=O)[O-])c2c(c1C)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1Br)N2
• InChI: InChI=1S/C20H19BrN2O2/c1-11-10-17(23(24)25)20-18(12(11)2)13-7-5-8-14(13)19(22-20)15-6-3-4-9-16(15)21/h3-7,9-10,13-14,19,22H,8H2,1-2H3/t13-,14-,19-/m1/s1
• InChIKey: IBCGZVVQLBSIAJ-PJIJBLCYSA-N
• XLogP: 5.80
• TPSA: 55.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.29
LogP ≤ 5	5.80
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,4R,9bR)-4-(2-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4R,9bR)-4-(2-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 7316506) is (3aR,4R,9bR)-4-(2-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (3aR,4R,9bR)-4-(2-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1cc([N+](=O)[O-])c2c(c1C)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1Br)N2.

What is the InChIKey of (3aR,4R,9bR)-4-(2-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is IBCGZVVQLBSIAJ-PJIJBLCYSA-N. The full InChI is InChI=1S/C20H19BrN2O2/c1-11-10-17(23(24)25)20-18(12(11)2)13-7-5-8-14(13)19(22-20)15-6-3-4-9-16(15)21/h3-7,9-10,13-14,19,22H,8H2,1-2H3/t13-,14-,19-/m1/s1.

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

(3aR,4R,9bR)-4-(2-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 399.29 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,9bR)-4-(2-bromophenyl)-8,9-dimethyl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 7316506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).