methyl 5,5-dichloro-3-(2,6-dichloro-4-pyridinyl)pent-4-enoate

C11H9Cl4NO2 — CID 57157185

IUPACmethyl 5,5-dichloro-3-(2,6-dichloro-4-pyridinyl)pent-4-enoate
SMILESCOC(=O)CC(C=C(Cl)Cl)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C11H9Cl4NO2/c1-18-11(17)5-6(2-8(12)13)7-3-9(14)16-10(15)4-7/h2-4,6H,5H2,1H3
InChIKeyKKJYZILOOKUCGJ-UHFFFAOYSA-N
MW329.01 g/mol
LogP4.35
Rot. Bonds4

About methyl 5,5-dichloro-3-(2,6-dichloro-4-pyridinyl)pent-4-enoate

methyl 5,5-dichloro-3-(2,6-dichloro-4-pyridinyl)pent-4-enoate (PubChem CID 57157185) has the molecular formula C11H9Cl4NO2 and a molecular weight of 329.01 g/mol. Its IUPAC name is methyl 5,5-dichloro-3-(2,6-dichloro-4-pyridinyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 5,5-dichloro-3-(2,6-dichloro-4-pyridinyl)pent-4-enoate
PubChem CID57157185
Molecular FormulaC11H9Cl4NO2
Molecular Weight329.01 g/mol
Exact Mass326.94
IUPAC Namemethyl 5,5-dichloro-3-(2,6-dichloro-4-pyridinyl)pent-4-enoate
SMILESCOC(=O)CC(C=C(Cl)Cl)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C11H9Cl4NO2/c1-18-11(17)5-6(2-8(12)13)7-3-9(14)16-10(15)4-7/h2-4,6H,5H2,1H3
InChIKeyKKJYZILOOKUCGJ-UHFFFAOYSA-N
XLogP4.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.01
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 5,5-dichloro-3-(2,6-dichloro-4-pyridinyl)pent-4-enoate?
The IUPAC name of methyl 5,5-dichloro-3-(2,6-dichloro-4-pyridinyl)pent-4-enoate (CID 57157185) is methyl 5,5-dichloro-3-(2,6-dichloro-4-pyridinyl)pent-4-enoate.
What is the SMILES notation for methyl 5,5-dichloro-3-(2,6-dichloro-4-pyridinyl)pent-4-enoate?
The canonical SMILES for methyl 5,5-dichloro-3-(2,6-dichloro-4-pyridinyl)pent-4-enoate is COC(=O)CC(C=C(Cl)Cl)c1cc(Cl)nc(Cl)c1.
What is the InChIKey of methyl 5,5-dichloro-3-(2,6-dichloro-4-pyridinyl)pent-4-enoate?
The InChIKey is KKJYZILOOKUCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl4NO2/c1-18-11(17)5-6(2-8(12)13)7-3-9(14)16-10(15)4-7/h2-4,6H,5H2,1H3.
What are the key properties of methyl 5,5-dichloro-3-(2,6-dichloro-4-pyridinyl)pent-4-enoate?
methyl 5,5-dichloro-3-(2,6-dichloro-4-pyridinyl)pent-4-enoate has a molecular weight of 329.01 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dichloro-3-(2,6-dichloro-4-pyridinyl)pent-4-enoate is sourced from PubChem (CID 57157185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).