3-(3-methoxyphenyl)-4-nitro-2-oxido-1,2,5-oxadiazol-2-ium

C9H7N3O5 — CID 3129654

IUPAC3-(3-methoxyphenyl)-4-nitro-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCOc1cccc(-c2c([N+](=O)[O-])no[n+]2[O-])c1
InChIInChI=1S/C9H7N3O5/c1-16-7-4-2-3-6(5-7)8-9(11(13)14)10-17-12(8)15/h2-5H,1H3
InChIKeyYGHYLBNUYCHBOK-UHFFFAOYSA-N
MW237.17 g/mol
LogP0.89
Rot. Bonds3

About 3-(3-methoxyphenyl)-4-nitro-2-oxido-1,2,5-oxadiazol-2-ium

3-(3-methoxyphenyl)-4-nitro-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 3129654) has the molecular formula C9H7N3O5 and a molecular weight of 237.17 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-4-nitro-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-4-nitro-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID3129654
Molecular FormulaC9H7N3O5
Molecular Weight237.17 g/mol
Exact Mass237.04
IUPAC Name3-(3-methoxyphenyl)-4-nitro-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCOc1cccc(-c2c([N+](=O)[O-])no[n+]2[O-])c1
InChIInChI=1S/C9H7N3O5/c1-16-7-4-2-3-6(5-7)8-9(11(13)14)10-17-12(8)15/h2-5H,1H3
InChIKeyYGHYLBNUYCHBOK-UHFFFAOYSA-N
XLogP0.89
TPSA105.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-(3-methoxyphenyl)-4-nitro-2-oxido-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3-(3-methoxyphenyl)-4-nitro-2-oxido-1,2,5-oxadiazol-2-ium (CID 3129654) is 3-(3-methoxyphenyl)-4-nitro-2-oxido-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3-(3-methoxyphenyl)-4-nitro-2-oxido-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3-(3-methoxyphenyl)-4-nitro-2-oxido-1,2,5-oxadiazol-2-ium is COc1cccc(-c2c([N+](=O)[O-])no[n+]2[O-])c1.
What is the InChIKey of 3-(3-methoxyphenyl)-4-nitro-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is YGHYLBNUYCHBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O5/c1-16-7-4-2-3-6(5-7)8-9(11(13)14)10-17-12(8)15/h2-5H,1H3.
What are the key properties of 3-(3-methoxyphenyl)-4-nitro-2-oxido-1,2,5-oxadiazol-2-ium?
3-(3-methoxyphenyl)-4-nitro-2-oxido-1,2,5-oxadiazol-2-ium has a molecular weight of 237.17 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-4-nitro-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 3129654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).