2-[3-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one

C16H15NO2 — CID 104549148

IUPAC2-[3-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1c1cccc(CO)c1
InChIInChI=1S/C16H15NO2/c18-11-12-4-3-6-14(10-12)17-9-8-13-5-1-2-7-15(13)16(17)19/h1-7,10,18H,8-9,11H2
InChIKeyPSRSDRDOIULVHK-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.38
Rot. Bonds2

About 2-[3-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one

2-[3-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 104549148) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID104549148
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name2-[3-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1c1cccc(CO)c1
InChIInChI=1S/C16H15NO2/c18-11-12-4-3-6-14(10-12)17-9-8-13-5-1-2-7-15(13)16(17)19/h1-7,10,18H,8-9,11H2
InChIKeyPSRSDRDOIULVHK-UHFFFAOYSA-N
XLogP2.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[3-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one (CID 104549148) is 2-[3-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[3-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[3-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2CCN1c1cccc(CO)c1.
What is the InChIKey of 2-[3-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is PSRSDRDOIULVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c18-11-12-4-3-6-14(10-12)17-9-8-13-5-1-2-7-15(13)16(17)19/h1-7,10,18H,8-9,11H2.
What are the key properties of 2-[3-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
2-[3-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 253.30 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 104549148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).