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

C15H12ClNO — CID 2818272

IUPAC1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one
SMILESO=C1Cc2ccccc2C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C15H12ClNO/c16-12-7-5-10(6-8-12)15-13-4-2-1-3-11(13)9-14(18)17-15/h1-8,15H,9H2,(H,17,18)
InChIKeyFKGZGLJTVBJZBZ-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.10
Rot. Bonds1

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

1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 2818272) has the molecular formula C15H12ClNO and a molecular weight of 257.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID2818272
Molecular FormulaC15H12ClNO
Molecular Weight257.72 g/mol
Exact Mass257.06
IUPAC Name1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one
SMILESO=C1Cc2ccccc2C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C15H12ClNO/c16-12-7-5-10(6-8-12)15-13-4-2-1-3-11(13)9-14(18)17-15/h1-8,15H,9H2,(H,17,18)
InChIKeyFKGZGLJTVBJZBZ-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one (CID 2818272) is 1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one is O=C1Cc2ccccc2C(c2ccc(Cl)cc2)N1.
What is the InChIKey of 1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is FKGZGLJTVBJZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO/c16-12-7-5-10(6-8-12)15-13-4-2-1-3-11(13)9-14(18)17-15/h1-8,15H,9H2,(H,17,18).
What are the key properties of 1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one?
1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 257.72 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 2818272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).