2-methyl-1,2-benzoxazol-2-ium

C8H8NO+ — CID 13001661

IUPAC2-methyl-1,2-benzoxazol-2-ium
SMILESC[n+]1cc2ccccc2o1
InChIInChI=1S/C8H8NO/c1-9-6-7-4-2-3-5-8(7)10-9/h2-6H,1H3/q+1
InChIKeySJDQHHLUIOPHGK-UHFFFAOYSA-N
MW134.16 g/mol
LogP1.26
Rot. Bonds

About 2-methyl-1,2-benzoxazol-2-ium

2-methyl-1,2-benzoxazol-2-ium (PubChem CID 13001661) has the molecular formula C8H8NO+ and a molecular weight of 134.16 g/mol. Its IUPAC name is 2-methyl-1,2-benzoxazol-2-ium.

Molecular Properties

Compound Name2-methyl-1,2-benzoxazol-2-ium
PubChem CID13001661
Molecular FormulaC8H8NO+
Molecular Weight134.16 g/mol
Exact Mass134.06
IUPAC Name2-methyl-1,2-benzoxazol-2-ium
SMILESC[n+]1cc2ccccc2o1
InChIInChI=1S/C8H8NO/c1-9-6-7-4-2-3-5-8(7)10-9/h2-6H,1H3/q+1
InChIKeySJDQHHLUIOPHGK-UHFFFAOYSA-N
XLogP1.26
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.16
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,2-benzoxazol-2-ium?
The IUPAC name of 2-methyl-1,2-benzoxazol-2-ium (CID 13001661) is 2-methyl-1,2-benzoxazol-2-ium.
What is the SMILES notation for 2-methyl-1,2-benzoxazol-2-ium?
The canonical SMILES for 2-methyl-1,2-benzoxazol-2-ium is C[n+]1cc2ccccc2o1.
What is the InChIKey of 2-methyl-1,2-benzoxazol-2-ium?
The InChIKey is SJDQHHLUIOPHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8NO/c1-9-6-7-4-2-3-5-8(7)10-9/h2-6H,1H3/q+1.
What are the key properties of 2-methyl-1,2-benzoxazol-2-ium?
2-methyl-1,2-benzoxazol-2-ium has a molecular weight of 134.16 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,2-benzoxazol-2-ium is sourced from PubChem (CID 13001661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).