4,5-dichloro-8-methyl-2-(trichloromethyl)quinoline

C11H6Cl5N — CID 23313791

IUPAC4,5-dichloro-8-methyl-2-(trichloromethyl)quinoline
SMILESCc1ccc(Cl)c2c(Cl)cc(C(Cl)(Cl)Cl)nc12
InChIInChI=1S/C11H6Cl5N/c1-5-2-3-6(12)9-7(13)4-8(11(14,15)16)17-10(5)9/h2-4H,1H3
InChIKeyBVEBNGVSBUETEK-UHFFFAOYSA-N
MW329.44 g/mol
LogP5.68
Rot. Bonds

About 4,5-dichloro-8-methyl-2-(trichloromethyl)quinoline

4,5-dichloro-8-methyl-2-(trichloromethyl)quinoline (PubChem CID 23313791) has the molecular formula C11H6Cl5N and a molecular weight of 329.44 g/mol. Its IUPAC name is 4,5-dichloro-8-methyl-2-(trichloromethyl)quinoline.

Molecular Properties

Compound Name4,5-dichloro-8-methyl-2-(trichloromethyl)quinoline
PubChem CID23313791
Molecular FormulaC11H6Cl5N
Molecular Weight329.44 g/mol
Exact Mass326.89
IUPAC Name4,5-dichloro-8-methyl-2-(trichloromethyl)quinoline
SMILESCc1ccc(Cl)c2c(Cl)cc(C(Cl)(Cl)Cl)nc12
InChIInChI=1S/C11H6Cl5N/c1-5-2-3-6(12)9-7(13)4-8(11(14,15)16)17-10(5)9/h2-4H,1H3
InChIKeyBVEBNGVSBUETEK-UHFFFAOYSA-N
XLogP5.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.44
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-8-methyl-2-(trichloromethyl)quinoline?
The IUPAC name of 4,5-dichloro-8-methyl-2-(trichloromethyl)quinoline (CID 23313791) is 4,5-dichloro-8-methyl-2-(trichloromethyl)quinoline.
What is the SMILES notation for 4,5-dichloro-8-methyl-2-(trichloromethyl)quinoline?
The canonical SMILES for 4,5-dichloro-8-methyl-2-(trichloromethyl)quinoline is Cc1ccc(Cl)c2c(Cl)cc(C(Cl)(Cl)Cl)nc12.
What is the InChIKey of 4,5-dichloro-8-methyl-2-(trichloromethyl)quinoline?
The InChIKey is BVEBNGVSBUETEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl5N/c1-5-2-3-6(12)9-7(13)4-8(11(14,15)16)17-10(5)9/h2-4H,1H3.
What are the key properties of 4,5-dichloro-8-methyl-2-(trichloromethyl)quinoline?
4,5-dichloro-8-methyl-2-(trichloromethyl)quinoline has a molecular weight of 329.44 g/mol, XLogP of 5.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-8-methyl-2-(trichloromethyl)quinoline is sourced from PubChem (CID 23313791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).