2,2,2-trichloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C11H10Cl3NO — CID 618068

IUPAC2,2,2-trichloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(N1CCc2ccccc2C1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H10Cl3NO/c12-11(13,14)10(16)15-6-5-8-3-1-2-4-9(8)7-15/h1-4H,5-7H2
InChIKeyHWWXRGJWVHPOBW-UHFFFAOYSA-N
MW278.57 g/mol
LogP2.94
Rot. Bonds

About 2,2,2-trichloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2,2,2-trichloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 618068) has the molecular formula C11H10Cl3NO and a molecular weight of 278.57 g/mol. Its IUPAC name is 2,2,2-trichloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID618068
Molecular FormulaC11H10Cl3NO
Molecular Weight278.57 g/mol
Exact Mass276.98
IUPAC Name2,2,2-trichloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(N1CCc2ccccc2C1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H10Cl3NO/c12-11(13,14)10(16)15-6-5-8-3-1-2-4-9(8)7-15/h1-4H,5-7H2
InChIKeyHWWXRGJWVHPOBW-UHFFFAOYSA-N
XLogP2.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.57
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2,2,2-trichloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 618068) is 2,2,2-trichloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2,2,2-trichloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(N1CCc2ccccc2C1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is HWWXRGJWVHPOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3NO/c12-11(13,14)10(16)15-6-5-8-3-1-2-4-9(8)7-15/h1-4H,5-7H2.
What are the key properties of 2,2,2-trichloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2,2,2-trichloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 278.57 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 618068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).