ISDA: 9M9J

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ENE

IUPAC Name: 4,5-bis(chloranyl)-2-methyl-pyridazin-3-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cccn[nH]1

InChI: InChI=1S/C4H4N2O/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)

InChI Key: AAILEWXSEQLMNI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C5 H4 Cl2 N2 O

Molecular weight: 179.004

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4,5-bis(chloranyl)-2-methyl-pyridazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C5H4Cl2N2O/c1-9-5(10)4(7)3(6)2-8-9/h2H,1H3
InChIKey	InChI	1.06	ACKBTCUMGAHRIE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1N=CC(=C(Cl)C1=O)Cl
SMILES	CACTVS	3.385	CN1N=CC(=C(Cl)C1=O)Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C(=O)C(=C(C=N1)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	CN1C(=O)C(=C(C=N1)Cl)Cl

Chemical Database Mapping