4-(7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol

C18H15Cl2NO2 — CID 17236728

About 4-(7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol

4-(7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol (PubChem CID 17236728) has the molecular formula C18H15Cl2NO2 and a molecular weight of 348.23 g/mol. Its IUPAC name is 4-(7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-(7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol
• PubChem CID: 17236728
• Molecular Formula: C18H15Cl2NO2
• Molecular Weight: 348.23 g/mol
• Exact Mass: 347.05
• IUPAC Name: 4-(7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol
• SMILES: Oc1ccc(C2Nc3cc(Cl)cc(Cl)c3C3C=CCC32)c(O)c1
• InChI: InChI=1S/C18H15Cl2NO2/c19-9-6-14(20)17-11-2-1-3-12(11)18(21-15(17)7-9)13-5-4-10(22)8-16(13)23/h1-2,4-8,11-12,18,21-23H,3H2
• InChIKey: GKZZYHWDWHXJDQ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 52.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.23
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol?

The IUPAC name of 4-(7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol (CID 17236728) is 4-(7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol.

What is the SMILES notation for 4-(7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol?

The canonical SMILES for 4-(7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol is Oc1ccc(C2Nc3cc(Cl)cc(Cl)c3C3C=CCC32)c(O)c1.

What is the InChIKey of 4-(7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol?

The InChIKey is GKZZYHWDWHXJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO2/c19-9-6-14(20)17-11-2-1-3-12(11)18(21-15(17)7-9)13-5-4-10(22)8-16(13)23/h1-2,4-8,11-12,18,21-23H,3H2.

What are the key properties of 4-(7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol?

4-(7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol has a molecular weight of 348.23 g/mol, XLogP of 5.23, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol is sourced from PubChem (CID 17236728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).