6-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one

C17H12ClNO — CID 53321183

IUPAC6-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2cc(C#Cc3cccc(Cl)c3)ccc21
InChIInChI=1S/C17H12ClNO/c18-15-3-1-2-12(11-15)4-5-13-6-7-16-14(10-13)8-9-19-17(16)20/h1-3,6-7,10-11H,8-9H2,(H,19,20)
InChIKeyPTHNDXWOSDSQQZ-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.03
Rot. Bonds

About 6-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 53321183) has the molecular formula C17H12ClNO and a molecular weight of 281.74 g/mol. Its IUPAC name is 6-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID53321183
Molecular FormulaC17H12ClNO
Molecular Weight281.74 g/mol
Exact Mass281.06
IUPAC Name6-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2cc(C#Cc3cccc(Cl)c3)ccc21
InChIInChI=1S/C17H12ClNO/c18-15-3-1-2-12(11-15)4-5-13-6-7-16-14(10-13)8-9-19-17(16)20/h1-3,6-7,10-11H,8-9H2,(H,19,20)
InChIKeyPTHNDXWOSDSQQZ-UHFFFAOYSA-N
XLogP3.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 53321183) is 6-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2cc(C#Cc3cccc(Cl)c3)ccc21.
What is the InChIKey of 6-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is PTHNDXWOSDSQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO/c18-15-3-1-2-12(11-15)4-5-13-6-7-16-14(10-13)8-9-19-17(16)20/h1-3,6-7,10-11H,8-9H2,(H,19,20).
What are the key properties of 6-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 281.74 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chlorophenyl)ethynyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 53321183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).