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

C16H15N3O3 — CID 10851519

IUPAC4-methoxy-N-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methyl]aniline
SMILESCOc1ccc(NCc2c(-c3ccccc3)no[n+]2[O-])cc1
InChIInChI=1S/C16H15N3O3/c1-21-14-9-7-13(8-10-14)17-11-15-16(18-22-19(15)20)12-5-3-2-4-6-12/h2-10,17H,11H2,1H3
InChIKeyXFVNLHGUHKWGAP-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.60
Rot. Bonds5

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

4-methoxy-N-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methyl]aniline (PubChem CID 10851519) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-methoxy-N-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methyl]aniline
PubChem CID10851519
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name4-methoxy-N-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methyl]aniline
SMILESCOc1ccc(NCc2c(-c3ccccc3)no[n+]2[O-])cc1
InChIInChI=1S/C16H15N3O3/c1-21-14-9-7-13(8-10-14)17-11-15-16(18-22-19(15)20)12-5-3-2-4-6-12/h2-10,17H,11H2,1H3
InChIKeyXFVNLHGUHKWGAP-UHFFFAOYSA-N
XLogP2.60
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methyl]aniline?
The IUPAC name of 4-methoxy-N-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methyl]aniline (CID 10851519) is 4-methoxy-N-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methyl]aniline.
What is the SMILES notation for 4-methoxy-N-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methyl]aniline?
The canonical SMILES for 4-methoxy-N-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methyl]aniline is COc1ccc(NCc2c(-c3ccccc3)no[n+]2[O-])cc1.
What is the InChIKey of 4-methoxy-N-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methyl]aniline?
The InChIKey is XFVNLHGUHKWGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-21-14-9-7-13(8-10-14)17-11-15-16(18-22-19(15)20)12-5-3-2-4-6-12/h2-10,17H,11H2,1H3.
What are the key properties of 4-methoxy-N-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methyl]aniline?
4-methoxy-N-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methyl]aniline has a molecular weight of 297.31 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methyl]aniline is sourced from PubChem (CID 10851519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).