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

C15H12ClNO — CID 70291043

IUPAC6-(3-chlorophenyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2cc(-c3cccc(Cl)c3)ccc21
InChIInChI=1S/C15H12ClNO/c16-13-3-1-2-10(9-13)11-4-5-14-12(8-11)6-7-17-15(14)18/h1-5,8-9H,6-7H2,(H,17,18)
InChIKeyVYSHKUXCRTVUNN-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.29
Rot. Bonds1

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

6-(3-chlorophenyl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 70291043) has the molecular formula C15H12ClNO and a molecular weight of 257.72 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(3-chlorophenyl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID70291043
Molecular FormulaC15H12ClNO
Molecular Weight257.72 g/mol
Exact Mass257.06
IUPAC Name6-(3-chlorophenyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2cc(-c3cccc(Cl)c3)ccc21
InChIInChI=1S/C15H12ClNO/c16-13-3-1-2-10(9-13)11-4-5-14-12(8-11)6-7-17-15(14)18/h1-5,8-9H,6-7H2,(H,17,18)
InChIKeyVYSHKUXCRTVUNN-UHFFFAOYSA-N
XLogP3.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-(3-chlorophenyl)-3,4-dihydro-2H-isoquinolin-1-one (CID 70291043) is 6-(3-chlorophenyl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(3-chlorophenyl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-(3-chlorophenyl)-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2cc(-c3cccc(Cl)c3)ccc21.
What is the InChIKey of 6-(3-chlorophenyl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is VYSHKUXCRTVUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO/c16-13-3-1-2-10(9-13)11-4-5-14-12(8-11)6-7-17-15(14)18/h1-5,8-9H,6-7H2,(H,17,18).
What are the key properties of 6-(3-chlorophenyl)-3,4-dihydro-2H-isoquinolin-1-one?
6-(3-chlorophenyl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 257.72 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 70291043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).