6-bromo-2-chloro-3-[2-[5-(cyclohexen-1-yl)-3-pyridinyl]ethenyl]quinoline

C22H18BrClN2 — CID 86675780

IUPAC6-bromo-2-chloro-3-[2-[5-(cyclohexen-1-yl)-3-pyridinyl]ethenyl]quinoline
SMILESClc1nc2ccc(Br)cc2cc1C=Cc1cncc(C2=CCCCC2)c1
InChIInChI=1S/C22H18BrClN2/c23-20-8-9-21-18(12-20)11-17(22(24)26-21)7-6-15-10-19(14-25-13-15)16-4-2-1-3-5-16/h4,6-14H,1-3,5H2
InChIKeyGJNGBQXVYWQHJY-UHFFFAOYSA-N
MW425.76 g/mol
LogP7.17
Rot. Bonds3

About 6-bromo-2-chloro-3-[2-[5-(cyclohexen-1-yl)-3-pyridinyl]ethenyl]quinoline

6-bromo-2-chloro-3-[2-[5-(cyclohexen-1-yl)-3-pyridinyl]ethenyl]quinoline (PubChem CID 86675780) has the molecular formula C22H18BrClN2 and a molecular weight of 425.76 g/mol. Its IUPAC name is 6-bromo-2-chloro-3-[2-[5-(cyclohexen-1-yl)-3-pyridinyl]ethenyl]quinoline.

Molecular Properties

Compound Name6-bromo-2-chloro-3-[2-[5-(cyclohexen-1-yl)-3-pyridinyl]ethenyl]quinoline
PubChem CID86675780
Molecular FormulaC22H18BrClN2
Molecular Weight425.76 g/mol
Exact Mass424.03
IUPAC Name6-bromo-2-chloro-3-[2-[5-(cyclohexen-1-yl)-3-pyridinyl]ethenyl]quinoline
SMILESClc1nc2ccc(Br)cc2cc1C=Cc1cncc(C2=CCCCC2)c1
InChIInChI=1S/C22H18BrClN2/c23-20-8-9-21-18(12-20)11-17(22(24)26-21)7-6-15-10-19(14-25-13-15)16-4-2-1-3-5-16/h4,6-14H,1-3,5H2
InChIKeyGJNGBQXVYWQHJY-UHFFFAOYSA-N
XLogP7.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.76
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloro-3-[2-[5-(cyclohexen-1-yl)-3-pyridinyl]ethenyl]quinoline?
The IUPAC name of 6-bromo-2-chloro-3-[2-[5-(cyclohexen-1-yl)-3-pyridinyl]ethenyl]quinoline (CID 86675780) is 6-bromo-2-chloro-3-[2-[5-(cyclohexen-1-yl)-3-pyridinyl]ethenyl]quinoline.
What is the SMILES notation for 6-bromo-2-chloro-3-[2-[5-(cyclohexen-1-yl)-3-pyridinyl]ethenyl]quinoline?
The canonical SMILES for 6-bromo-2-chloro-3-[2-[5-(cyclohexen-1-yl)-3-pyridinyl]ethenyl]quinoline is Clc1nc2ccc(Br)cc2cc1C=Cc1cncc(C2=CCCCC2)c1.
What is the InChIKey of 6-bromo-2-chloro-3-[2-[5-(cyclohexen-1-yl)-3-pyridinyl]ethenyl]quinoline?
The InChIKey is GJNGBQXVYWQHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN2/c23-20-8-9-21-18(12-20)11-17(22(24)26-21)7-6-15-10-19(14-25-13-15)16-4-2-1-3-5-16/h4,6-14H,1-3,5H2.
What are the key properties of 6-bromo-2-chloro-3-[2-[5-(cyclohexen-1-yl)-3-pyridinyl]ethenyl]quinoline?
6-bromo-2-chloro-3-[2-[5-(cyclohexen-1-yl)-3-pyridinyl]ethenyl]quinoline has a molecular weight of 425.76 g/mol, XLogP of 7.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloro-3-[2-[5-(cyclohexen-1-yl)-3-pyridinyl]ethenyl]quinoline is sourced from PubChem (CID 86675780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).