N-[1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)ethylideneamino]aniline

C11H12N4O2 — CID 2833445

IUPACN-[1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)ethylideneamino]aniline
SMILESCC(=NNc1ccccc1)c1no[n+]([O-])c1C
InChIInChI=1S/C11H12N4O2/c1-8(11-9(2)15(16)17-14-11)12-13-10-6-4-3-5-7-10/h3-7,13H,1-2H3
InChIKeyQQCSXOJLRJFLEZ-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.45
Rot. Bonds3

About N-[1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)ethylideneamino]aniline

N-[1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)ethylideneamino]aniline (PubChem CID 2833445) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is N-[1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)ethylideneamino]aniline.

Molecular Properties

Compound NameN-[1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)ethylideneamino]aniline
PubChem CID2833445
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC NameN-[1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)ethylideneamino]aniline
SMILESCC(=NNc1ccccc1)c1no[n+]([O-])c1C
InChIInChI=1S/C11H12N4O2/c1-8(11-9(2)15(16)17-14-11)12-13-10-6-4-3-5-7-10/h3-7,13H,1-2H3
InChIKeyQQCSXOJLRJFLEZ-UHFFFAOYSA-N
XLogP1.45
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)ethylideneamino]aniline?
The IUPAC name of N-[1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)ethylideneamino]aniline (CID 2833445) is N-[1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)ethylideneamino]aniline.
What is the SMILES notation for N-[1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)ethylideneamino]aniline?
The canonical SMILES for N-[1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)ethylideneamino]aniline is CC(=NNc1ccccc1)c1no[n+]([O-])c1C.
What is the InChIKey of N-[1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)ethylideneamino]aniline?
The InChIKey is QQCSXOJLRJFLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-8(11-9(2)15(16)17-14-11)12-13-10-6-4-3-5-7-10/h3-7,13H,1-2H3.
What are the key properties of N-[1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)ethylideneamino]aniline?
N-[1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)ethylideneamino]aniline has a molecular weight of 232.24 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)ethylideneamino]aniline is sourced from PubChem (CID 2833445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).