4-[(dimethylamino)methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile

C6H8N4O2 — CID 10352071

IUPAC4-[(dimethylamino)methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile
SMILESCN(C)Cc1no[n+]([O-])c1C#N
InChIInChI=1S/C6H8N4O2/c1-9(2)4-5-6(3-7)10(11)12-8-5/h4H2,1-2H3
InChIKeyHJAGNBMIALZYNT-UHFFFAOYSA-N
MW168.16 g/mol
LogP-0.76
Rot. Bonds2

About 4-[(dimethylamino)methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile

4-[(dimethylamino)methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile (PubChem CID 10352071) has the molecular formula C6H8N4O2 and a molecular weight of 168.16 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile
PubChem CID10352071
Molecular FormulaC6H8N4O2
Molecular Weight168.16 g/mol
Exact Mass168.06
IUPAC Name4-[(dimethylamino)methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile
SMILESCN(C)Cc1no[n+]([O-])c1C#N
InChIInChI=1S/C6H8N4O2/c1-9(2)4-5-6(3-7)10(11)12-8-5/h4H2,1-2H3
InChIKeyHJAGNBMIALZYNT-UHFFFAOYSA-N
XLogP-0.76
TPSA80.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

Analyze 4-[(dimethylamino)methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The IUPAC name of 4-[(dimethylamino)methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile (CID 10352071) is 4-[(dimethylamino)methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile.
What is the SMILES notation for 4-[(dimethylamino)methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The canonical SMILES for 4-[(dimethylamino)methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile is CN(C)Cc1no[n+]([O-])c1C#N.
What is the InChIKey of 4-[(dimethylamino)methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The InChIKey is HJAGNBMIALZYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O2/c1-9(2)4-5-6(3-7)10(11)12-8-5/h4H2,1-2H3.
What are the key properties of 4-[(dimethylamino)methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
4-[(dimethylamino)methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile has a molecular weight of 168.16 g/mol, XLogP of -0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile is sourced from PubChem (CID 10352071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).