3,4-dihydroisoquinolin-1-yl(phenyl)methanone

C16H13NO — CID 12631416

IUPAC3,4-dihydroisoquinolin-1-yl(phenyl)methanone
SMILESO=C(C1=NCCc2ccccc21)c1ccccc1
InChIInChI=1S/C16H13NO/c18-16(13-7-2-1-3-8-13)15-14-9-5-4-6-12(14)10-11-17-15/h1-9H,10-11H2
InChIKeyGXMIBCBYYGBDOM-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.91
Rot. Bonds2

About 3,4-dihydroisoquinolin-1-yl(phenyl)methanone

3,4-dihydroisoquinolin-1-yl(phenyl)methanone (PubChem CID 12631416) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is 3,4-dihydroisoquinolin-1-yl(phenyl)methanone.

Molecular Properties

Compound Name3,4-dihydroisoquinolin-1-yl(phenyl)methanone
PubChem CID12631416
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Name3,4-dihydroisoquinolin-1-yl(phenyl)methanone
SMILESO=C(C1=NCCc2ccccc21)c1ccccc1
InChIInChI=1S/C16H13NO/c18-16(13-7-2-1-3-8-13)15-14-9-5-4-6-12(14)10-11-17-15/h1-9H,10-11H2
InChIKeyGXMIBCBYYGBDOM-UHFFFAOYSA-N
XLogP2.91
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroisoquinolin-1-yl(phenyl)methanone?
The IUPAC name of 3,4-dihydroisoquinolin-1-yl(phenyl)methanone (CID 12631416) is 3,4-dihydroisoquinolin-1-yl(phenyl)methanone.
What is the SMILES notation for 3,4-dihydroisoquinolin-1-yl(phenyl)methanone?
The canonical SMILES for 3,4-dihydroisoquinolin-1-yl(phenyl)methanone is O=C(C1=NCCc2ccccc21)c1ccccc1.
What is the InChIKey of 3,4-dihydroisoquinolin-1-yl(phenyl)methanone?
The InChIKey is GXMIBCBYYGBDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO/c18-16(13-7-2-1-3-8-13)15-14-9-5-4-6-12(14)10-11-17-15/h1-9H,10-11H2.
What are the key properties of 3,4-dihydroisoquinolin-1-yl(phenyl)methanone?
3,4-dihydroisoquinolin-1-yl(phenyl)methanone has a molecular weight of 235.29 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroisoquinolin-1-yl(phenyl)methanone is sourced from PubChem (CID 12631416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).