4-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium

C7H6N2O2 — CID 3725167

IUPAC4-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium
SMILESCc1cccc2c1no[n+]2[O-]
InChIInChI=1S/C7H6N2O2/c1-5-3-2-4-6-7(5)8-11-9(6)10/h2-4H,1H3
InChIKeyMTRATWQOBZWRTD-UHFFFAOYSA-N
MW150.14 g/mol
LogP0.77
Rot. Bonds

About 4-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium

4-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium (PubChem CID 3725167) has the molecular formula C7H6N2O2 and a molecular weight of 150.14 g/mol. Its IUPAC name is 4-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium.

Molecular Properties

Compound Name4-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium
PubChem CID3725167
Molecular FormulaC7H6N2O2
Molecular Weight150.14 g/mol
Exact Mass150.04
IUPAC Name4-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium
SMILESCc1cccc2c1no[n+]2[O-]
InChIInChI=1S/C7H6N2O2/c1-5-3-2-4-6-7(5)8-11-9(6)10/h2-4H,1H3
InChIKeyMTRATWQOBZWRTD-UHFFFAOYSA-N
XLogP0.77
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium?
The IUPAC name of 4-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium (CID 3725167) is 4-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium.
What is the SMILES notation for 4-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium?
The canonical SMILES for 4-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium is Cc1cccc2c1no[n+]2[O-].
What is the InChIKey of 4-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium?
The InChIKey is MTRATWQOBZWRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2/c1-5-3-2-4-6-7(5)8-11-9(6)10/h2-4H,1H3.
What are the key properties of 4-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium?
4-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium has a molecular weight of 150.14 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-oxido-2,1,3-benzoxadiazol-1-ium is sourced from PubChem (CID 3725167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).