5-amino-3-phenyl-2H-isoquinolin-1-one

C15H12N2O — CID 71769164

IUPAC5-amino-3-phenyl-2H-isoquinolin-1-one
SMILESNc1cccc2c(=O)[nH]c(-c3ccccc3)cc12
InChIInChI=1S/C15H12N2O/c16-13-8-4-7-11-12(13)9-14(17-15(11)18)10-5-2-1-3-6-10/h1-9H,16H2,(H,17,18)
InChIKeyRGSDXZQBZQATQJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.78
Rot. Bonds1

About 5-amino-3-phenyl-2H-isoquinolin-1-one

5-amino-3-phenyl-2H-isoquinolin-1-one (PubChem CID 71769164) has the molecular formula C15H12N2O and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-amino-3-phenyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-amino-3-phenyl-2H-isoquinolin-1-one
PubChem CID71769164
Molecular FormulaC15H12N2O
Molecular Weight236.27 g/mol
Exact Mass236.09
IUPAC Name5-amino-3-phenyl-2H-isoquinolin-1-one
SMILESNc1cccc2c(=O)[nH]c(-c3ccccc3)cc12
InChIInChI=1S/C15H12N2O/c16-13-8-4-7-11-12(13)9-14(17-15(11)18)10-5-2-1-3-6-10/h1-9H,16H2,(H,17,18)
InChIKeyRGSDXZQBZQATQJ-UHFFFAOYSA-N
XLogP2.78
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-phenyl-2H-isoquinolin-1-one?
The IUPAC name of 5-amino-3-phenyl-2H-isoquinolin-1-one (CID 71769164) is 5-amino-3-phenyl-2H-isoquinolin-1-one.
What is the SMILES notation for 5-amino-3-phenyl-2H-isoquinolin-1-one?
The canonical SMILES for 5-amino-3-phenyl-2H-isoquinolin-1-one is Nc1cccc2c(=O)[nH]c(-c3ccccc3)cc12.
What is the InChIKey of 5-amino-3-phenyl-2H-isoquinolin-1-one?
The InChIKey is RGSDXZQBZQATQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O/c16-13-8-4-7-11-12(13)9-14(17-15(11)18)10-5-2-1-3-6-10/h1-9H,16H2,(H,17,18).
What are the key properties of 5-amino-3-phenyl-2H-isoquinolin-1-one?
5-amino-3-phenyl-2H-isoquinolin-1-one has a molecular weight of 236.27 g/mol, XLogP of 2.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-phenyl-2H-isoquinolin-1-one is sourced from PubChem (CID 71769164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).