3H-2,1-benzoxazol-1-ium 1-oxide

C7H6NO2+ — CID 10085316

IUPAC3H-2,1-benzoxazol-1-ium 1-oxide
SMILESO=[N+]1OCc2ccccc21
InChIInChI=1S/C7H6NO2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2/q+1
InChIKeyPLHYKYWLMNLEJL-UHFFFAOYSA-N
MW136.13 g/mol
LogP1.54
Rot. Bonds

About 3H-2,1-benzoxazol-1-ium 1-oxide

3H-2,1-benzoxazol-1-ium 1-oxide (PubChem CID 10085316) has the molecular formula C7H6NO2+ and a molecular weight of 136.13 g/mol. Its IUPAC name is 3H-2,1-benzoxazol-1-ium 1-oxide.

Molecular Properties

Compound Name3H-2,1-benzoxazol-1-ium 1-oxide
PubChem CID10085316
Molecular FormulaC7H6NO2+
Molecular Weight136.13 g/mol
Exact Mass136.04
IUPAC Name3H-2,1-benzoxazol-1-ium 1-oxide
SMILESO=[N+]1OCc2ccccc21
InChIInChI=1S/C7H6NO2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2/q+1
InChIKeyPLHYKYWLMNLEJL-UHFFFAOYSA-N
XLogP1.54
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.13
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3H-2,1-benzoxazol-1-ium 1-oxide?
The IUPAC name of 3H-2,1-benzoxazol-1-ium 1-oxide (CID 10085316) is 3H-2,1-benzoxazol-1-ium 1-oxide.
What is the SMILES notation for 3H-2,1-benzoxazol-1-ium 1-oxide?
The canonical SMILES for 3H-2,1-benzoxazol-1-ium 1-oxide is O=[N+]1OCc2ccccc21.
What is the InChIKey of 3H-2,1-benzoxazol-1-ium 1-oxide?
The InChIKey is PLHYKYWLMNLEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6NO2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2/q+1.
What are the key properties of 3H-2,1-benzoxazol-1-ium 1-oxide?
3H-2,1-benzoxazol-1-ium 1-oxide has a molecular weight of 136.13 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-2,1-benzoxazol-1-ium 1-oxide is sourced from PubChem (CID 10085316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).