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

C11H12ClNO — CID 4264695

IUPAC2-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CCl)N1CCc2ccccc2C1
InChIInChI=1S/C11H12ClNO/c12-7-11(14)13-6-5-9-3-1-2-4-10(9)8-13/h1-4H,5-8H2
InChIKeyXJOLYGFCZOFURL-UHFFFAOYSA-N
MW209.68 g/mol
LogP1.81
Rot. Bonds1

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

2-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 4264695) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 2-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID4264695
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name2-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CCl)N1CCc2ccccc2C1
InChIInChI=1S/C11H12ClNO/c12-7-11(14)13-6-5-9-3-1-2-4-10(9)8-13/h1-4H,5-8H2
InChIKeyXJOLYGFCZOFURL-UHFFFAOYSA-N
XLogP1.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 51.81
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-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 4264695) is 2-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CCl)N1CCc2ccccc2C1.
What is the InChIKey of 2-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is XJOLYGFCZOFURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c12-7-11(14)13-6-5-9-3-1-2-4-10(9)8-13/h1-4H,5-8H2.
What are the key properties of 2-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 209.68 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 4264695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).