N,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine;hydrochloride

C6H12ClN3O2 — CID 44561656

IUPACN,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine;hydrochloride
SMILESCc1c(CN(C)C)no[n+]1[O-].Cl
InChIInChI=1S/C6H11N3O2.ClH/c1-5-6(4-8(2)3)7-11-9(5)10;/h4H2,1-3H3;1H
InChIKeyLFRBSYVQCAXODD-UHFFFAOYSA-N
MW193.63 g/mol
LogP0.10
Rot. Bonds2

About N,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine;hydrochloride

N,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine;hydrochloride (PubChem CID 44561656) has the molecular formula C6H12ClN3O2 and a molecular weight of 193.63 g/mol. Its IUPAC name is N,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine;hydrochloride
PubChem CID44561656
Molecular FormulaC6H12ClN3O2
Molecular Weight193.63 g/mol
Exact Mass193.06
IUPAC NameN,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine;hydrochloride
SMILESCc1c(CN(C)C)no[n+]1[O-].Cl
InChIInChI=1S/C6H11N3O2.ClH/c1-5-6(4-8(2)3)7-11-9(5)10;/h4H2,1-3H3;1H
InChIKeyLFRBSYVQCAXODD-UHFFFAOYSA-N
XLogP0.10
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine;hydrochloride?
The IUPAC name of N,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine;hydrochloride (CID 44561656) is N,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine;hydrochloride.
What is the SMILES notation for N,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine;hydrochloride?
The canonical SMILES for N,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine;hydrochloride is Cc1c(CN(C)C)no[n+]1[O-].Cl.
What is the InChIKey of N,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine;hydrochloride?
The InChIKey is LFRBSYVQCAXODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2.ClH/c1-5-6(4-8(2)3)7-11-9(5)10;/h4H2,1-3H3;1H.
What are the key properties of N,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine;hydrochloride?
N,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine;hydrochloride has a molecular weight of 193.63 g/mol, XLogP of 0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine;hydrochloride is sourced from PubChem (CID 44561656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).