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

C20H19ClN2O2 — CID 40655748

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

(3aR,4R,9bR)-4-(4-chloro-3-nitrophenyl)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 40655748) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is (3aR,4R,9bR)-4-(4-chloro-3-nitrophenyl)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4R,9bR)-4-(4-chloro-3-nitrophenyl)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 40655748
• Molecular Formula: C20H19ClN2O2
• Molecular Weight: 354.84 g/mol
• Exact Mass: 354.11
• IUPAC Name: (3aR,4R,9bR)-4-(4-chloro-3-nitrophenyl)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Cc1cc(C)c2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)N2
• InChI: InChI=1S/C20H19ClN2O2/c1-11-8-12(2)19-16(9-11)14-4-3-5-15(14)20(22-19)13-6-7-17(21)18(10-13)23(24)25/h3-4,6-10,14-15,20,22H,5H2,1-2H3/t14-,15-,20+/m1/s1
• InChIKey: BHOXVVRFZHAOKB-SXGZJXTBSA-N
• XLogP: 5.69
• 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	354.84
LogP ≤ 5	5.69
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-(4-chloro-3-nitrophenyl)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4R,9bR)-4-(4-chloro-3-nitrophenyl)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 40655748) is (3aR,4R,9bR)-4-(4-chloro-3-nitrophenyl)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (3aR,4R,9bR)-4-(4-chloro-3-nitrophenyl)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1cc(C)c2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)N2.

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

The InChIKey is BHOXVVRFZHAOKB-SXGZJXTBSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-11-8-12(2)19-16(9-11)14-4-3-5-15(14)20(22-19)13-6-7-17(21)18(10-13)23(24)25/h3-4,6-10,14-15,20,22H,5H2,1-2H3/t14-,15-,20+/m1/s1.

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

(3aR,4R,9bR)-4-(4-chloro-3-nitrophenyl)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 354.84 g/mol, XLogP of 5.69, 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-(4-chloro-3-nitrophenyl)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 40655748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).