4-(4-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H15ClN2O2 — CID 2881973

IUPAC4-(4-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1cccc2c1NC(c1ccc(Cl)cc1)C1CC=CC21
InChIInChI=1S/C18H15ClN2O2/c19-12-9-7-11(8-10-12)17-14-4-1-3-13(14)15-5-2-6-16(21(22)23)18(15)20-17/h1-3,5-10,13-14,17,20H,4H2
InChIKeyGWTBAIHFEJIJHZ-UHFFFAOYSA-N
MW326.78 g/mol
LogP5.07
Rot. Bonds2

About 4-(4-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(4-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 2881973) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID2881973
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name4-(4-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1cccc2c1NC(c1ccc(Cl)cc1)C1CC=CC21
InChIInChI=1S/C18H15ClN2O2/c19-12-9-7-11(8-10-12)17-14-4-1-3-13(14)15-5-2-6-16(21(22)23)18(15)20-17/h1-3,5-10,13-14,17,20H,4H2
InChIKeyGWTBAIHFEJIJHZ-UHFFFAOYSA-N
XLogP5.07
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.78
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(4-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 2881973) is 4-(4-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(4-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(4-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1cccc2c1NC(c1ccc(Cl)cc1)C1CC=CC21.
What is the InChIKey of 4-(4-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is GWTBAIHFEJIJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c19-12-9-7-11(8-10-12)17-14-4-1-3-13(14)15-5-2-6-16(21(22)23)18(15)20-17/h1-3,5-10,13-14,17,20H,4H2.
What are the key properties of 4-(4-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(4-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 326.78 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 2881973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).