ISDA: 11RM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DBJ

IUPAC Name: 1-methyl-4-nitro-1H-imidazole

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1c[nH]cn1

InChI: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)

InChI Key: RAXXELZNTBOGNW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C4 H5 N3 O2

Molecular weight: 127.101

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 9

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-methyl-4-nitro-1H-imidazole
OpenEye OEToolkits	3.1.0.0	1-methyl-4-nitro-imidazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[O-][N+](=O)c1cn(C)cn1
InChI	InChI	1.06	InChI=1S/C4H5N3O2/c1-6-2-4(5-3-6)7(8)9/h2-3H,1H3
InChIKey	InChI	1.06	HSCOLDQJZRZQMV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cnc(c1)[N+]([O-])=O
SMILES	CACTVS	3.385	Cn1cnc(c1)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cn1cc(nc1)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1cc(nc1)[N+](=O)[O-]