2-benzyl-6-chloro-1,3-dihydroisoquinolin-4-one

C16H14ClNO — CID 13272466

IUPAC2-benzyl-6-chloro-1,3-dihydroisoquinolin-4-one
SMILESO=C1CN(Cc2ccccc2)Cc2ccc(Cl)cc21
InChIInChI=1S/C16H14ClNO/c17-14-7-6-13-10-18(11-16(19)15(13)8-14)9-12-4-2-1-3-5-12/h1-8H,9-11H2
InChIKeyROWPRXGFODHMBU-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.54
Rot. Bonds2

About 2-benzyl-6-chloro-1,3-dihydroisoquinolin-4-one

2-benzyl-6-chloro-1,3-dihydroisoquinolin-4-one (PubChem CID 13272466) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 2-benzyl-6-chloro-1,3-dihydroisoquinolin-4-one.

Molecular Properties

Compound Name2-benzyl-6-chloro-1,3-dihydroisoquinolin-4-one
PubChem CID13272466
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name2-benzyl-6-chloro-1,3-dihydroisoquinolin-4-one
SMILESO=C1CN(Cc2ccccc2)Cc2ccc(Cl)cc21
InChIInChI=1S/C16H14ClNO/c17-14-7-6-13-10-18(11-16(19)15(13)8-14)9-12-4-2-1-3-5-12/h1-8H,9-11H2
InChIKeyROWPRXGFODHMBU-UHFFFAOYSA-N
XLogP3.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-chloro-1,3-dihydroisoquinolin-4-one?
The IUPAC name of 2-benzyl-6-chloro-1,3-dihydroisoquinolin-4-one (CID 13272466) is 2-benzyl-6-chloro-1,3-dihydroisoquinolin-4-one.
What is the SMILES notation for 2-benzyl-6-chloro-1,3-dihydroisoquinolin-4-one?
The canonical SMILES for 2-benzyl-6-chloro-1,3-dihydroisoquinolin-4-one is O=C1CN(Cc2ccccc2)Cc2ccc(Cl)cc21.
What is the InChIKey of 2-benzyl-6-chloro-1,3-dihydroisoquinolin-4-one?
The InChIKey is ROWPRXGFODHMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c17-14-7-6-13-10-18(11-16(19)15(13)8-14)9-12-4-2-1-3-5-12/h1-8H,9-11H2.
What are the key properties of 2-benzyl-6-chloro-1,3-dihydroisoquinolin-4-one?
2-benzyl-6-chloro-1,3-dihydroisoquinolin-4-one has a molecular weight of 271.75 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-chloro-1,3-dihydroisoquinolin-4-one is sourced from PubChem (CID 13272466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).