2-oxido-1,2-benzoxazol-2-ium

C7H5NO2 — CID 54492154

IUPAC2-oxido-1,2-benzoxazol-2-ium
SMILES[O-][n+]1cc2ccccc2o1
InChIInChI=1S/C7H5NO2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5H
InChIKeyLFVKJQVWONZXJL-UHFFFAOYSA-N
MW135.12 g/mol
LogP1.07
Rot. Bonds

About 2-oxido-1,2-benzoxazol-2-ium

2-oxido-1,2-benzoxazol-2-ium (PubChem CID 54492154) has the molecular formula C7H5NO2 and a molecular weight of 135.12 g/mol. Its IUPAC name is 2-oxido-1,2-benzoxazol-2-ium.

Molecular Properties

Compound Name2-oxido-1,2-benzoxazol-2-ium
PubChem CID54492154
Molecular FormulaC7H5NO2
Molecular Weight135.12 g/mol
Exact Mass135.03
IUPAC Name2-oxido-1,2-benzoxazol-2-ium
SMILES[O-][n+]1cc2ccccc2o1
InChIInChI=1S/C7H5NO2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5H
InChIKeyLFVKJQVWONZXJL-UHFFFAOYSA-N
XLogP1.07
TPSA40.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Related Compounds

1,2-Benzisoxazole
CID 71073
Isoxazole, 5-phenyl-
CID 136800
3-Methyl-1,2-benzoxazole
CID 4068104
1,2-Benzoxazol-3-amine
CID 2779749
5-Nitrobenzisoxazole
CID 142385
1,2-Benzoxazole-5-sulfonyl chloride
CID 15158613
5-Bromo-1,2-benzoxazole
CID 12003029
3-Ethyl-1,2-benzisoxazole
CID 365023
3-Chloro-1,2-benzoxazole
CID 2779780
1,2-Benzoxazol-7-ol
CID 21469959
4-Iodo-1,2-benzoxazol-3-amine
CID 24808326
1,2-Benzoxazole-5-carbaldehyde
CID 72212723

Frequently Asked Questions

What is the IUPAC name of 2-oxido-1,2-benzoxazol-2-ium?
The IUPAC name of 2-oxido-1,2-benzoxazol-2-ium (CID 54492154) is 2-oxido-1,2-benzoxazol-2-ium.
What is the SMILES notation for 2-oxido-1,2-benzoxazol-2-ium?
The canonical SMILES for 2-oxido-1,2-benzoxazol-2-ium is [O-][n+]1cc2ccccc2o1.
What is the InChIKey of 2-oxido-1,2-benzoxazol-2-ium?
The InChIKey is LFVKJQVWONZXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5H.
What are the key properties of 2-oxido-1,2-benzoxazol-2-ium?
2-oxido-1,2-benzoxazol-2-ium has a molecular weight of 135.12 g/mol, XLogP of 1.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxido-1,2-benzoxazol-2-ium is sourced from PubChem (CID 54492154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).