2,2,2-trichloroethyl 1,2-dihydropyridine-2-carboxylate

C8H8Cl3NO2 — CID 69324663

IUPAC2,2,2-trichloroethyl 1,2-dihydropyridine-2-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)C1C=CC=CN1
InChIInChI=1S/C8H8Cl3NO2/c9-8(10,11)5-14-7(13)6-3-1-2-4-12-6/h1-4,6,12H,5H2
InChIKeyZJCAFKIVXVWGTQ-UHFFFAOYSA-N
MW256.52 g/mol
LogP1.94
Rot. Bonds2

About 2,2,2-trichloroethyl 1,2-dihydropyridine-2-carboxylate

2,2,2-trichloroethyl 1,2-dihydropyridine-2-carboxylate (PubChem CID 69324663) has the molecular formula C8H8Cl3NO2 and a molecular weight of 256.52 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 1,2-dihydropyridine-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 1,2-dihydropyridine-2-carboxylate
PubChem CID69324663
Molecular FormulaC8H8Cl3NO2
Molecular Weight256.52 g/mol
Exact Mass254.96
IUPAC Name2,2,2-trichloroethyl 1,2-dihydropyridine-2-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)C1C=CC=CN1
InChIInChI=1S/C8H8Cl3NO2/c9-8(10,11)5-14-7(13)6-3-1-2-4-12-6/h1-4,6,12H,5H2
InChIKeyZJCAFKIVXVWGTQ-UHFFFAOYSA-N
XLogP1.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.52
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 17887853
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CID 18707191
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CID 18707366
CID 18707366
CID 19041004
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CID 21219562
CID 21219562
CID 22741614
CID 22741614
CID 70006310
CID 70006310
CID 88431681
CID 88431681
CID 139759352
CID 139759352
CID 150014824
CID 150014824
CID 150160506
CID 150160506
CID 153834459
CID 153834459

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 1,2-dihydropyridine-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 1,2-dihydropyridine-2-carboxylate (CID 69324663) is 2,2,2-trichloroethyl 1,2-dihydropyridine-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 1,2-dihydropyridine-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 1,2-dihydropyridine-2-carboxylate is O=C(OCC(Cl)(Cl)Cl)C1C=CC=CN1.
What is the InChIKey of 2,2,2-trichloroethyl 1,2-dihydropyridine-2-carboxylate?
The InChIKey is ZJCAFKIVXVWGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl3NO2/c9-8(10,11)5-14-7(13)6-3-1-2-4-12-6/h1-4,6,12H,5H2.
What are the key properties of 2,2,2-trichloroethyl 1,2-dihydropyridine-2-carboxylate?
2,2,2-trichloroethyl 1,2-dihydropyridine-2-carboxylate has a molecular weight of 256.52 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 1,2-dihydropyridine-2-carboxylate is sourced from PubChem (CID 69324663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).