2,2,2-trichloroethyl 1-prop-2-enyl-1H-isoquinoline-2-carboxylate

C15H14Cl3NO2 — CID 177453721

IUPAC2,2,2-trichloroethyl 1-prop-2-enyl-1H-isoquinoline-2-carboxylate
SMILESC=CCC1c2ccccc2C=CN1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C15H14Cl3NO2/c1-2-5-13-12-7-4-3-6-11(12)8-9-19(13)14(20)21-10-15(16,17)18/h2-4,6-9,13H,1,5,10H2
InChIKeyGWWMLYVJVPQCCT-UHFFFAOYSA-N
MW346.64 g/mol
LogP5.10
Rot. Bonds3

About 2,2,2-trichloroethyl 1-prop-2-enyl-1H-isoquinoline-2-carboxylate

2,2,2-trichloroethyl 1-prop-2-enyl-1H-isoquinoline-2-carboxylate (PubChem CID 177453721) has the molecular formula C15H14Cl3NO2 and a molecular weight of 346.64 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 1-prop-2-enyl-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 1-prop-2-enyl-1H-isoquinoline-2-carboxylate
PubChem CID177453721
Molecular FormulaC15H14Cl3NO2
Molecular Weight346.64 g/mol
Exact Mass345.01
IUPAC Name2,2,2-trichloroethyl 1-prop-2-enyl-1H-isoquinoline-2-carboxylate
SMILESC=CCC1c2ccccc2C=CN1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C15H14Cl3NO2/c1-2-5-13-12-7-4-3-6-11(12)8-9-19(13)14(20)21-10-15(16,17)18/h2-4,6-9,13H,1,5,10H2
InChIKeyGWWMLYVJVPQCCT-UHFFFAOYSA-N
XLogP5.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.64
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 1-prop-2-enyl-1H-isoquinoline-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 1-prop-2-enyl-1H-isoquinoline-2-carboxylate (CID 177453721) is 2,2,2-trichloroethyl 1-prop-2-enyl-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 1-prop-2-enyl-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 1-prop-2-enyl-1H-isoquinoline-2-carboxylate is C=CCC1c2ccccc2C=CN1C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 1-prop-2-enyl-1H-isoquinoline-2-carboxylate?
The InChIKey is GWWMLYVJVPQCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3NO2/c1-2-5-13-12-7-4-3-6-11(12)8-9-19(13)14(20)21-10-15(16,17)18/h2-4,6-9,13H,1,5,10H2.
What are the key properties of 2,2,2-trichloroethyl 1-prop-2-enyl-1H-isoquinoline-2-carboxylate?
2,2,2-trichloroethyl 1-prop-2-enyl-1H-isoquinoline-2-carboxylate has a molecular weight of 346.64 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 1-prop-2-enyl-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 177453721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).