ISDA: 7KWE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: X5M

IUPAC Name: (5R,6P)-6-[4-(diethylamino)-3-nitrophenyl]-5-methyl-4,5-dihydropyridazin-3(2H)-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCC(c2ccccc2)=NN1

InChI: InChI=1S/C10H10N2O/c13-10-7-6-9(11-12-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)

InChI Key: KSGYMLDMYPAMFV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H20 N4 O3

Molecular weight: 304.344

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(5R,6P)-6-[4-(diethylamino)-3-nitrophenyl]-5-methyl-4,5-dihydropyridazin-3(2H)-one
OpenEye OEToolkits	3.1.0.0	(4~{R})-3-[4-(diethylamino)-3-nitro-phenyl]-4-methyl-4,5-dihydro-1~{H}-pyridazin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCN(CC)c1ccc(cc1[N+]([O-])=O)C1=NNC(=O)CC1C
InChI	InChI	1.06	InChI=1S/C15H20N4O3/c1-4-18(5-2)12-7-6-11(9-13(12)19(21)22)15-10(3)8-14(20)16-17-15/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,20)/t10-/m1/s1
InChIKey	InChI	1.06	YOSSKNZHADPXJX-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)c1ccc(cc1[N+]([O-])=O)C2=NNC(=O)C[C@H]2C
SMILES	CACTVS	3.385	CCN(CC)c1ccc(cc1[N+]([O-])=O)C2=NNC(=O)C[CH]2C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCN(CC)c1ccc(cc1[N+](=O)[O-])C2=NNC(=O)C[C@H]2C
SMILES	OpenEye OEToolkits	3.1.0.0	CCN(CC)c1ccc(cc1[N+](=O)[O-])C2=NNC(=O)CC2C

Chemical Database Mapping