ISDA: 9QRC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I9I

IUPAC Name: 6-methyl-2-[(4-methylphenyl)methyl]pyridazin-3-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cccnn1Cc1ccccc1

InChI: InChI=1S/C11H10N2O/c14-11-7-4-8-12-13(11)9-10-5-2-1-3-6-10/h1-8H,9H2

InChI Key: FSXKVYGFNNIDBZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H14 N2 O

Molecular weight: 214.263

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6-methyl-2-[(4-methylphenyl)methyl]pyridazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H14N2O/c1-10-3-6-12(7-4-10)9-15-13(16)8-5-11(2)14-15/h3-8H,9H2,1-2H3
InChIKey	InChI	1.06	CQCUMPFQORSELD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(CN2N=C(C)C=CC2=O)cc1
SMILES	CACTVS	3.385	Cc1ccc(CN2N=C(C)C=CC2=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)CN2C(=O)C=CC(=N2)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)CN2C(=O)C=CC(=N2)C

Chemical Database Mapping