(3aS,4R,9bS)-6-bromo-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H14BrClN2O2 — CID 40656412

About (3aS,4R,9bS)-6-bromo-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bS)-6-bromo-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 40656412) has the molecular formula C18H14BrClN2O2 and a molecular weight of 405.68 g/mol. Its IUPAC name is (3aS,4R,9bS)-6-bromo-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4R,9bS)-6-bromo-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 40656412
• Molecular Formula: C18H14BrClN2O2
• Molecular Weight: 405.68 g/mol
• Exact Mass: 403.99
• IUPAC Name: (3aS,4R,9bS)-6-bromo-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: O=[N+]([O-])c1cc([C@@H]2Nc3c(Br)cccc3[C@H]3C=CC[C@@H]32)ccc1Cl
• InChI: InChI=1S/C18H14BrClN2O2/c19-14-6-2-5-13-11-3-1-4-12(11)17(21-18(13)14)10-7-8-15(20)16(9-10)22(23)24/h1-3,5-9,11-12,17,21H,4H2/t11-,12-,17-/m0/s1
• InChIKey: WEVPXBSNJYPFKD-PRXAMGSTSA-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 (3aS,4R,9bS)-6-bromo-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4R,9bS)-6-bromo-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 40656412) is (3aS,4R,9bS)-6-bromo-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (3aS,4R,9bS)-6-bromo-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1cc([C@@H]2Nc3c(Br)cccc3[C@H]3C=CC[C@@H]32)ccc1Cl.

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

The InChIKey is WEVPXBSNJYPFKD-PRXAMGSTSA-N. The full InChI is InChI=1S/C18H14BrClN2O2/c19-14-6-2-5-13-11-3-1-4-12(11)17(21-18(13)14)10-7-8-15(20)16(9-10)22(23)24/h1-3,5-9,11-12,17,21H,4H2/t11-,12-,17-/m0/s1.

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

(3aS,4R,9bS)-6-bromo-4-(4-chloro-3-nitrophenyl)-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 (3aS,4R,9bS)-6-bromo-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 40656412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).