ISDA: 9MAA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ENK

IUPAC Name: methyl 3-chloranyl-6-oxidanylidene-1~{H}-pyridazine-5-carboxylate

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: C6 H5 Cl N2 O3

Molecular weight: 188.568

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	methyl 3-chloranyl-6-oxidanylidene-1~{H}-pyridazine-5-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C6H5ClN2O3/c1-12-6(11)3-2-4(7)8-9-5(3)10/h2H,1H3,(H,9,10)
InChIKey	InChI	1.06	WHXBMYDYRJIIMD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)C1=CC(=NNC1=O)Cl
SMILES	CACTVS	3.385	COC(=O)C1=CC(=NNC1=O)Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)C1=CC(=NNC1=O)Cl
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)C1=CC(=NNC1=O)Cl

Chemical Database Mapping