OKPSATHLOHKORM-UHFFFAOYSA-N

C16H13NO — CID 9354332

IUPAC2-benzylisoquinolin-1-one
SMILESO=c1c2ccccc2ccn1Cc1ccccc1
InChIInChI=1S/C16H13NO/c18-16-15-9-5-4-8-14(15)10-11-17(16)12-13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyOKPSATHLOHKORM-UHFFFAOYSA-N
MW235.29 g/mol
LogP3.05
Rot. Bonds2

About OKPSATHLOHKORM-UHFFFAOYSA-N

OKPSATHLOHKORM-UHFFFAOYSA-N (PubChem CID 9354332) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-benzylisoquinolin-1-one.

Molecular Properties

Compound NameOKPSATHLOHKORM-UHFFFAOYSA-N
PubChem CID9354332
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Name2-benzylisoquinolin-1-one
SMILESO=c1c2ccccc2ccn1Cc1ccccc1
InChIInChI=1S/C16H13NO/c18-16-15-9-5-4-8-14(15)10-11-17(16)12-13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyOKPSATHLOHKORM-UHFFFAOYSA-N
XLogP3.05
TPSA22.00 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 ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of OKPSATHLOHKORM-UHFFFAOYSA-N?
The IUPAC name of OKPSATHLOHKORM-UHFFFAOYSA-N (CID 9354332) is 2-benzylisoquinolin-1-one.
What is the SMILES notation for OKPSATHLOHKORM-UHFFFAOYSA-N?
The canonical SMILES for OKPSATHLOHKORM-UHFFFAOYSA-N is O=c1c2ccccc2ccn1Cc1ccccc1.
What is the InChIKey of OKPSATHLOHKORM-UHFFFAOYSA-N?
The InChIKey is OKPSATHLOHKORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO/c18-16-15-9-5-4-8-14(15)10-11-17(16)12-13-6-2-1-3-7-13/h1-11H,12H2.
What are the key properties of OKPSATHLOHKORM-UHFFFAOYSA-N?
OKPSATHLOHKORM-UHFFFAOYSA-N has a molecular weight of 235.29 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for OKPSATHLOHKORM-UHFFFAOYSA-N is sourced from PubChem (CID 9354332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).