4-naphthalen-1-yl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

C22H18N2O3 — CID 17239207

About 4-naphthalen-1-yl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

4-naphthalen-1-yl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (PubChem CID 17239207) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-naphthalen-1-yl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.

Molecular Properties

• Compound Name: 4-naphthalen-1-yl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
• PubChem CID: 17239207
• Molecular Formula: C22H18N2O3
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.13
• IUPAC Name: 4-naphthalen-1-yl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
• SMILES: O=[N+]([O-])c1ccc(O)c2c1C1C=CCC1C(c1cccc3ccccc13)N2
• InChI: InChI=1S/C22H18N2O3/c25-19-12-11-18(24(26)27)20-15-8-4-10-17(15)21(23-22(19)20)16-9-3-6-13-5-1-2-7-14(13)16/h1-9,11-12,15,17,21,23,25H,10H2
• InChIKey: KXWVYFJNFVSKMO-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 75.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.40
LogP ≤ 5	5.28
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-naphthalen-1-yl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?

The IUPAC name of 4-naphthalen-1-yl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (CID 17239207) is 4-naphthalen-1-yl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.

What is the SMILES notation for 4-naphthalen-1-yl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?

The canonical SMILES for 4-naphthalen-1-yl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is O=[N+]([O-])c1ccc(O)c2c1C1C=CCC1C(c1cccc3ccccc13)N2.

What is the InChIKey of 4-naphthalen-1-yl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?

The InChIKey is KXWVYFJNFVSKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c25-19-12-11-18(24(26)27)20-15-8-4-10-17(15)21(23-22(19)20)16-9-3-6-13-5-1-2-7-14(13)16/h1-9,11-12,15,17,21,23,25H,10H2.

What are the key properties of 4-naphthalen-1-yl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?

4-naphthalen-1-yl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol has a molecular weight of 358.40 g/mol, XLogP of 5.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-naphthalen-1-yl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is sourced from PubChem (CID 17239207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).