2-chloro-1-[6-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C12H14ClNO2 — CID 167854687

IUPAC2-chloro-1-[6-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(CCl)N1CCc2cc(CO)ccc2C1
InChIInChI=1S/C12H14ClNO2/c13-6-12(16)14-4-3-10-5-9(8-15)1-2-11(10)7-14/h1-2,5,15H,3-4,6-8H2
InChIKeyPCXMKGUQGOUXHU-UHFFFAOYSA-N
MW239.70 g/mol
LogP1.30
Rot. Bonds2

About 2-chloro-1-[6-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-chloro-1-[6-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 167854687) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 2-chloro-1-[6-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[6-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID167854687
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name2-chloro-1-[6-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(CCl)N1CCc2cc(CO)ccc2C1
InChIInChI=1S/C12H14ClNO2/c13-6-12(16)14-4-3-10-5-9(8-15)1-2-11(10)7-14/h1-2,5,15H,3-4,6-8H2
InChIKeyPCXMKGUQGOUXHU-UHFFFAOYSA-N
XLogP1.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[6-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-chloro-1-[6-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 167854687) is 2-chloro-1-[6-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[6-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-chloro-1-[6-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(CCl)N1CCc2cc(CO)ccc2C1.
What is the InChIKey of 2-chloro-1-[6-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is PCXMKGUQGOUXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-6-12(16)14-4-3-10-5-9(8-15)1-2-11(10)7-14/h1-2,5,15H,3-4,6-8H2.
What are the key properties of 2-chloro-1-[6-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-chloro-1-[6-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 239.70 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[6-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 167854687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).