4-(3-bromophenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H15BrClN — CID 3124346

IUPAC4-(3-bromophenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESClc1ccc2c(c1)C1C=CCC1C(c1cccc(Br)c1)N2
InChIInChI=1S/C18H15BrClN/c19-12-4-1-3-11(9-12)18-15-6-2-5-14(15)16-10-13(20)7-8-17(16)21-18/h1-5,7-10,14-15,18,21H,6H2
InChIKeyAEQDRMSMUYTEKJ-UHFFFAOYSA-N
MW360.68 g/mol
LogP5.93
Rot. Bonds1

About 4-(3-bromophenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(3-bromophenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 3124346) has the molecular formula C18H15BrClN and a molecular weight of 360.68 g/mol. Its IUPAC name is 4-(3-bromophenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(3-bromophenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID3124346
Molecular FormulaC18H15BrClN
Molecular Weight360.68 g/mol
Exact Mass359.01
IUPAC Name4-(3-bromophenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESClc1ccc2c(c1)C1C=CCC1C(c1cccc(Br)c1)N2
InChIInChI=1S/C18H15BrClN/c19-12-4-1-3-11(9-12)18-15-6-2-5-14(15)16-10-13(20)7-8-17(16)21-18/h1-5,7-10,14-15,18,21H,6H2
InChIKeyAEQDRMSMUYTEKJ-UHFFFAOYSA-N
XLogP5.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.68
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(3-bromophenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 3124346) is 4-(3-bromophenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(3-bromophenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(3-bromophenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Clc1ccc2c(c1)C1C=CCC1C(c1cccc(Br)c1)N2.
What is the InChIKey of 4-(3-bromophenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is AEQDRMSMUYTEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClN/c19-12-4-1-3-11(9-12)18-15-6-2-5-14(15)16-10-13(20)7-8-17(16)21-18/h1-5,7-10,14-15,18,21H,6H2.
What are the key properties of 4-(3-bromophenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(3-bromophenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 360.68 g/mol, XLogP of 5.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 3124346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).