4,5,6,8-tetrachloro-2-propan-2-ylquinoline

C12H9Cl4N — CID 43668528

IUPAC4,5,6,8-tetrachloro-2-propan-2-ylquinoline
SMILESCC(C)c1cc(Cl)c2c(Cl)c(Cl)cc(Cl)c2n1
InChIInChI=1S/C12H9Cl4N/c1-5(2)9-4-6(13)10-11(16)7(14)3-8(15)12(10)17-9/h3-5H,1-2H3
InChIKeyOBHPAIBLZSPIJV-UHFFFAOYSA-N
MW309.02 g/mol
LogP5.97
Rot. Bonds1

About 4,5,6,8-tetrachloro-2-propan-2-ylquinoline

4,5,6,8-tetrachloro-2-propan-2-ylquinoline (PubChem CID 43668528) has the molecular formula C12H9Cl4N and a molecular weight of 309.02 g/mol. Its IUPAC name is 4,5,6,8-tetrachloro-2-propan-2-ylquinoline.

Molecular Properties

Compound Name4,5,6,8-tetrachloro-2-propan-2-ylquinoline
PubChem CID43668528
Molecular FormulaC12H9Cl4N
Molecular Weight309.02 g/mol
Exact Mass306.95
IUPAC Name4,5,6,8-tetrachloro-2-propan-2-ylquinoline
SMILESCC(C)c1cc(Cl)c2c(Cl)c(Cl)cc(Cl)c2n1
InChIInChI=1S/C12H9Cl4N/c1-5(2)9-4-6(13)10-11(16)7(14)3-8(15)12(10)17-9/h3-5H,1-2H3
InChIKeyOBHPAIBLZSPIJV-UHFFFAOYSA-N
XLogP5.97
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.02
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,8-tetrachloro-2-propan-2-ylquinoline?
The IUPAC name of 4,5,6,8-tetrachloro-2-propan-2-ylquinoline (CID 43668528) is 4,5,6,8-tetrachloro-2-propan-2-ylquinoline.
What is the SMILES notation for 4,5,6,8-tetrachloro-2-propan-2-ylquinoline?
The canonical SMILES for 4,5,6,8-tetrachloro-2-propan-2-ylquinoline is CC(C)c1cc(Cl)c2c(Cl)c(Cl)cc(Cl)c2n1.
What is the InChIKey of 4,5,6,8-tetrachloro-2-propan-2-ylquinoline?
The InChIKey is OBHPAIBLZSPIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl4N/c1-5(2)9-4-6(13)10-11(16)7(14)3-8(15)12(10)17-9/h3-5H,1-2H3.
What are the key properties of 4,5,6,8-tetrachloro-2-propan-2-ylquinoline?
4,5,6,8-tetrachloro-2-propan-2-ylquinoline has a molecular weight of 309.02 g/mol, XLogP of 5.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,8-tetrachloro-2-propan-2-ylquinoline is sourced from PubChem (CID 43668528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).