2-methyl-1,2-benzoxazol-2-ium-7-ol hydroxide

C8H9NO3 — CID 133083693

IUPAC2-methyl-1,2-benzoxazol-2-ium-7-ol hydroxide
SMILESC[n+]1cc2cccc(O)c2o1.[OH-]
InChIInChI=1S/C8H7NO2.H2O/c1-9-5-6-3-2-4-7(10)8(6)11-9;/h2-5H,1H3;1H2
InChIKeySUESNLLAGNVITR-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.79
Rot. Bonds

About 2-methyl-1,2-benzoxazol-2-ium-7-ol hydroxide

2-methyl-1,2-benzoxazol-2-ium-7-ol hydroxide (PubChem CID 133083693) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 2-methyl-1,2-benzoxazol-2-ium-7-ol hydroxide.

Molecular Properties

Compound Name2-methyl-1,2-benzoxazol-2-ium-7-ol hydroxide
PubChem CID133083693
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name2-methyl-1,2-benzoxazol-2-ium-7-ol hydroxide
SMILESC[n+]1cc2cccc(O)c2o1.[OH-]
InChIInChI=1S/C8H7NO2.H2O/c1-9-5-6-3-2-4-7(10)8(6)11-9;/h2-5H,1H3;1H2
InChIKeySUESNLLAGNVITR-UHFFFAOYSA-N
XLogP0.79
TPSA67.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-7-ol hydroxide?
The IUPAC name of 2-methyl-1,2-benzoxazol-2-ium-7-ol hydroxide (CID 133083693) is 2-methyl-1,2-benzoxazol-2-ium-7-ol hydroxide.
What is the SMILES notation for 2-methyl-1,2-benzoxazol-2-ium-7-ol hydroxide?
The canonical SMILES for 2-methyl-1,2-benzoxazol-2-ium-7-ol hydroxide is C[n+]1cc2cccc(O)c2o1.[OH-].
What is the InChIKey of 2-methyl-1,2-benzoxazol-2-ium-7-ol hydroxide?
The InChIKey is SUESNLLAGNVITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2.H2O/c1-9-5-6-3-2-4-7(10)8(6)11-9;/h2-5H,1H3;1H2.
What are the key properties of 2-methyl-1,2-benzoxazol-2-ium-7-ol hydroxide?
2-methyl-1,2-benzoxazol-2-ium-7-ol hydroxide has a molecular weight of 167.16 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,2-benzoxazol-2-ium-7-ol hydroxide is sourced from PubChem (CID 133083693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).