[(E)-but-2-enyl] 5,6-dichloropyridine-3-carboxylate

C10H9Cl2NO2 — CID 55473163

IUPAC[(E)-but-2-enyl] 5,6-dichloropyridine-3-carboxylate
SMILESC/C=C/COC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C10H9Cl2NO2/c1-2-3-4-15-10(14)7-5-8(11)9(12)13-6-7/h2-3,5-6H,4H2,1H3/b3-2+
InChIKeyJFAJSNYFQFAXLO-NSCUHMNNSA-N
MW246.09 g/mol
LogP3.12
Rot. Bonds3

About [(E)-but-2-enyl] 5,6-dichloropyridine-3-carboxylate

[(E)-but-2-enyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 55473163) has the molecular formula C10H9Cl2NO2 and a molecular weight of 246.09 g/mol. Its IUPAC name is [(E)-but-2-enyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID55473163
Molecular FormulaC10H9Cl2NO2
Molecular Weight246.09 g/mol
Exact Mass245.00
IUPAC Name[(E)-but-2-enyl] 5,6-dichloropyridine-3-carboxylate
SMILESC/C=C/COC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C10H9Cl2NO2/c1-2-3-4-15-10(14)7-5-8(11)9(12)13-6-7/h2-3,5-6H,4H2,1H3/b3-2+
InChIKeyJFAJSNYFQFAXLO-NSCUHMNNSA-N
XLogP3.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxy]ethyl 5,6-dichloropyridine-3-carboxylate
CID 112686977
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021517
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 7992345
(5-methyl-1,2-oxazol-3-yl)methyl 5,6-dichloropyridine-3-carboxylate
CID 8873138
[2-(ethoxycarbonylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021617
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 9231039
(2-fluorophenyl)methyl 5,6-dichloropyridine-3-carboxylate
CID 3288046
[(E)-but-2-enyl] benzoate
CID 5352600
1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-one
CID 87574101
[2-(N-methylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2407310
ethyl 6-chloro-5-formylpyridine-3-carboxylate
CID 150533511
(2-oxo-2-piperidin-1-ylethyl) 5,6-dichloropyridine-3-carboxylate
CID 4112626

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [(E)-but-2-enyl] 5,6-dichloropyridine-3-carboxylate (CID 55473163) is [(E)-but-2-enyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [(E)-but-2-enyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [(E)-but-2-enyl] 5,6-dichloropyridine-3-carboxylate is C/C=C/COC(=O)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of [(E)-but-2-enyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is JFAJSNYFQFAXLO-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H9Cl2NO2/c1-2-3-4-15-10(14)7-5-8(11)9(12)13-6-7/h2-3,5-6H,4H2,1H3/b3-2+.
What are the key properties of [(E)-but-2-enyl] 5,6-dichloropyridine-3-carboxylate?
[(E)-but-2-enyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 246.09 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 55473163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).