(3aR,4S,9bS)-4-(2,4-dichlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H16Cl2N2O2 — CID 40547390

About (3aR,4S,9bS)-4-(2,4-dichlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bS)-4-(2,4-dichlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 40547390) has the molecular formula C19H16Cl2N2O2 and a molecular weight of 375.26 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(2,4-dichlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4S,9bS)-4-(2,4-dichlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 40547390
• Molecular Formula: C19H16Cl2N2O2
• Molecular Weight: 375.26 g/mol
• Exact Mass: 374.06
• IUPAC Name: (3aR,4S,9bS)-4-(2,4-dichlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1CC=C[C@H]21
• InChI: InChI=1S/C19H16Cl2N2O2/c1-10-7-12(23(24)25)9-16-13-3-2-4-14(13)19(22-18(10)16)15-6-5-11(20)8-17(15)21/h2-3,5-9,13-14,19,22H,4H2,1H3/t13-,14+,19-/m0/s1
• InChIKey: LIUDWWNIJIMIOU-KSMMKXTCSA-N
• XLogP: 6.04
• 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	375.26
LogP ≤ 5	6.04
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,9bS)-4-(2,4-dichlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4S,9bS)-4-(2,4-dichlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 40547390) is (3aR,4S,9bS)-4-(2,4-dichlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aR,4S,9bS)-4-(2,4-dichlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aR,4S,9bS)-4-(2,4-dichlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1CC=C[C@H]21.

What is the InChIKey of (3aR,4S,9bS)-4-(2,4-dichlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is LIUDWWNIJIMIOU-KSMMKXTCSA-N. The full InChI is InChI=1S/C19H16Cl2N2O2/c1-10-7-12(23(24)25)9-16-13-3-2-4-14(13)19(22-18(10)16)15-6-5-11(20)8-17(15)21/h2-3,5-9,13-14,19,22H,4H2,1H3/t13-,14+,19-/m0/s1.

What are the key properties of (3aR,4S,9bS)-4-(2,4-dichlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aR,4S,9bS)-4-(2,4-dichlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 375.26 g/mol, XLogP of 6.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bS)-4-(2,4-dichlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 40547390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).