ISDA: 5C87

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 4YS

IUPAC Name: isoquinolin-1(2H)-one

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]ccc2ccccc12

InChI: InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)

InChI Key: VDBNYAPERZTOOF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H7 N O

Molecular weight: 145.158

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 0

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	isoquinolin-1(2H)-one
OpenEye OEToolkits	1.9.2	2H-isoquinolin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cccc2c1C=CNC2=O
InChI	InChI	1.03	InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)
InChIKey	InChI	1.03	VDBNYAPERZTOOF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1NC=Cc2ccccc12
SMILES	CACTVS	3.385	O=C1NC=Cc2ccccc12
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)C=CNC2=O
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)C=CNC2=O

Chemical Database Mapping