ISDA: 9NIZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BYJ

IUPAC Name: 1,3-dihydro-2H-isoindole-2-carbaldehyde

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)CNC2

InChI: InChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-4,9H,5-6H2

InChI Key: GWVMLCQWXVFZCN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H9 N O

Molecular weight: 147.174

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1,3-dihydro-2H-isoindole-2-carbaldehyde
OpenEye OEToolkits	3.1.0.0	1,3-dihydroisoindole-2-carbaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=CN1Cc2ccccc2C1
InChI	InChI	1.06	InChI=1S/C9H9NO/c11-7-10-5-8-3-1-2-4-9(8)6-10/h1-4,7H,5-6H2
InChIKey	InChI	1.06	YGKOJGIYEHULCD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=CN1Cc2ccccc2C1
SMILES	CACTVS	3.385	O=CN1Cc2ccccc2C1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)CN(C2)C=O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)CN(C2)C=O

Chemical Database Mapping

Database	Reference ID
PubChem	21438819
SureChEMBL	SCHEMBL1301328