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

C6H11N3O2 — CID 44561657

IUPACN,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine
SMILESCc1c(CN(C)C)no[n+]1[O-]
InChIInChI=1S/C6H11N3O2/c1-5-6(4-8(2)3)7-11-9(5)10/h4H2,1-3H3
InChIKeyPBKLWXMQDSXCLT-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.32
Rot. Bonds2

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

N,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine (PubChem CID 44561657) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is N,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine
PubChem CID44561657
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC NameN,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine
SMILESCc1c(CN(C)C)no[n+]1[O-]
InChIInChI=1S/C6H11N3O2/c1-5-6(4-8(2)3)7-11-9(5)10/h4H2,1-3H3
InChIKeyPBKLWXMQDSXCLT-UHFFFAOYSA-N
XLogP-0.32
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.32
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?
The IUPAC name of N,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine (CID 44561657) is N,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine.
What is the SMILES notation for N,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine?
The canonical SMILES for N,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine is Cc1c(CN(C)C)no[n+]1[O-].
What is the InChIKey of N,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine?
The InChIKey is PBKLWXMQDSXCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-5-6(4-8(2)3)7-11-9(5)10/h4H2,1-3H3.
What are the key properties of N,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine?
N,N-dimethyl-1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methanamine has a molecular weight of 157.17 g/mol, XLogP of -0.32, 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 is sourced from PubChem (CID 44561657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).