methyl 5,6,8-trichloroquinoline-4-carboxylate

C11H6Cl3NO2 — CID 102941704

IUPACmethyl 5,6,8-trichloroquinoline-4-carboxylate
SMILESCOC(=O)c1ccnc2c(Cl)cc(Cl)c(Cl)c12
InChIInChI=1S/C11H6Cl3NO2/c1-17-11(16)5-2-3-15-10-7(13)4-6(12)9(14)8(5)10/h2-4H,1H3
InChIKeyCOFONZJXOVQPJX-UHFFFAOYSA-N
MW290.53 g/mol
LogP3.98
Rot. Bonds1

About methyl 5,6,8-trichloroquinoline-4-carboxylate

methyl 5,6,8-trichloroquinoline-4-carboxylate (PubChem CID 102941704) has the molecular formula C11H6Cl3NO2 and a molecular weight of 290.53 g/mol. Its IUPAC name is methyl 5,6,8-trichloroquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 5,6,8-trichloroquinoline-4-carboxylate
PubChem CID102941704
Molecular FormulaC11H6Cl3NO2
Molecular Weight290.53 g/mol
Exact Mass288.95
IUPAC Namemethyl 5,6,8-trichloroquinoline-4-carboxylate
SMILESCOC(=O)c1ccnc2c(Cl)cc(Cl)c(Cl)c12
InChIInChI=1S/C11H6Cl3NO2/c1-17-11(16)5-2-3-15-10-7(13)4-6(12)9(14)8(5)10/h2-4H,1H3
InChIKeyCOFONZJXOVQPJX-UHFFFAOYSA-N
XLogP3.98
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 5,6,8-trichloroquinoline-4-carboxylate?
The IUPAC name of methyl 5,6,8-trichloroquinoline-4-carboxylate (CID 102941704) is methyl 5,6,8-trichloroquinoline-4-carboxylate.
What is the SMILES notation for methyl 5,6,8-trichloroquinoline-4-carboxylate?
The canonical SMILES for methyl 5,6,8-trichloroquinoline-4-carboxylate is COC(=O)c1ccnc2c(Cl)cc(Cl)c(Cl)c12.
What is the InChIKey of methyl 5,6,8-trichloroquinoline-4-carboxylate?
The InChIKey is COFONZJXOVQPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl3NO2/c1-17-11(16)5-2-3-15-10-7(13)4-6(12)9(14)8(5)10/h2-4H,1H3.
What are the key properties of methyl 5,6,8-trichloroquinoline-4-carboxylate?
methyl 5,6,8-trichloroquinoline-4-carboxylate has a molecular weight of 290.53 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6,8-trichloroquinoline-4-carboxylate is sourced from PubChem (CID 102941704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).