4-(2-chloro-5-nitrophenyl)-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

C19H17ClN2O3 — CID 17240448

About 4-(2-chloro-5-nitrophenyl)-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

4-(2-chloro-5-nitrophenyl)-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (PubChem CID 17240448) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is 4-(2-chloro-5-nitrophenyl)-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.

Molecular Properties

• Compound Name: 4-(2-chloro-5-nitrophenyl)-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
• PubChem CID: 17240448
• Molecular Formula: C19H17ClN2O3
• Molecular Weight: 356.81 g/mol
• Exact Mass: 356.09
• IUPAC Name: 4-(2-chloro-5-nitrophenyl)-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
• SMILES: Cc1ccc(O)c2c1C1C=CCC1C(c1cc([N+](=O)[O-])ccc1Cl)N2
• InChI: InChI=1S/C19H17ClN2O3/c1-10-5-8-16(23)19-17(10)12-3-2-4-13(12)18(21-19)14-9-11(22(24)25)6-7-15(14)20/h2-3,5-9,12-13,18,21,23H,4H2,1H3
• InChIKey: PLRYBZBAYMEJJN-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 75.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.81
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 4-(2-chloro-5-nitrophenyl)-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?

The IUPAC name of 4-(2-chloro-5-nitrophenyl)-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (CID 17240448) is 4-(2-chloro-5-nitrophenyl)-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.

What is the SMILES notation for 4-(2-chloro-5-nitrophenyl)-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?

The canonical SMILES for 4-(2-chloro-5-nitrophenyl)-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is Cc1ccc(O)c2c1C1C=CCC1C(c1cc([N+](=O)[O-])ccc1Cl)N2.

What is the InChIKey of 4-(2-chloro-5-nitrophenyl)-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?

The InChIKey is PLRYBZBAYMEJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-10-5-8-16(23)19-17(10)12-3-2-4-13(12)18(21-19)14-9-11(22(24)25)6-7-15(14)20/h2-3,5-9,12-13,18,21,23H,4H2,1H3.

What are the key properties of 4-(2-chloro-5-nitrophenyl)-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?

4-(2-chloro-5-nitrophenyl)-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol has a molecular weight of 356.81 g/mol, XLogP of 5.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-nitrophenyl)-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is sourced from PubChem (CID 17240448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).