2-[(2-methylpropan-2-yl)oxy]ethyl 5,6-dichloropyridine-3-carboxylate

C12H15Cl2NO3 — CID 112686977

IUPAC2-[(2-methylpropan-2-yl)oxy]ethyl 5,6-dichloropyridine-3-carboxylate
SMILESCC(C)(C)OCCOC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C12H15Cl2NO3/c1-12(2,3)18-5-4-17-11(16)8-6-9(13)10(14)15-7-8/h6-7H,4-5H2,1-3H3
InChIKeyTVTIQOBZJSNDRF-UHFFFAOYSA-N
MW292.16 g/mol
LogP3.36
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxy]ethyl 5,6-dichloropyridine-3-carboxylate

2-[(2-methylpropan-2-yl)oxy]ethyl 5,6-dichloropyridine-3-carboxylate (PubChem CID 112686977) has the molecular formula C12H15Cl2NO3 and a molecular weight of 292.16 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]ethyl 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]ethyl 5,6-dichloropyridine-3-carboxylate
PubChem CID112686977
Molecular FormulaC12H15Cl2NO3
Molecular Weight292.16 g/mol
Exact Mass291.04
IUPAC Name2-[(2-methylpropan-2-yl)oxy]ethyl 5,6-dichloropyridine-3-carboxylate
SMILESCC(C)(C)OCCOC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C12H15Cl2NO3/c1-12(2,3)18-5-4-17-11(16)8-6-9(13)10(14)15-7-8/h6-7H,4-5H2,1-3H3
InChIKeyTVTIQOBZJSNDRF-UHFFFAOYSA-N
XLogP3.36
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.16
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3,5-dichlorobenzoate
CID 112706585
[(E)-but-2-enyl] 5,6-dichloropyridine-3-carboxylate
CID 55473163
5,6-dichloro-N-[(2-methylpropan-2-yl)oxy]pyridine-3-carboxamide
CID 82723834
2-(3-bromophenoxy)ethyl 5,6-dichloropyridine-3-carboxylate
CID 55314897
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 9231039
[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-fluorophenyl)methyl 5,6-dichloropyridine-3-carboxylate
CID 3288046
[2-(N-methylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2407310
(2-oxo-2-piperidin-1-ylethyl) 5,6-dichloropyridine-3-carboxylate
CID 4112626

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 5,6-dichloropyridine-3-carboxylate (CID 112686977) is 2-[(2-methylpropan-2-yl)oxy]ethyl 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]ethyl 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]ethyl 5,6-dichloropyridine-3-carboxylate is CC(C)(C)OCCOC(=O)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]ethyl 5,6-dichloropyridine-3-carboxylate?
The InChIKey is TVTIQOBZJSNDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO3/c1-12(2,3)18-5-4-17-11(16)8-6-9(13)10(14)15-7-8/h6-7H,4-5H2,1-3H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]ethyl 5,6-dichloropyridine-3-carboxylate?
2-[(2-methylpropan-2-yl)oxy]ethyl 5,6-dichloropyridine-3-carboxylate has a molecular weight of 292.16 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]ethyl 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 112686977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).