1,2-benzoxazol-2-ium hydroxide

C7H7NO2 — CID 133083830

IUPAC1,2-benzoxazol-2-ium hydroxide
SMILES[OH-].c1ccc2o[nH+]cc2c1
InChIInChI=1S/C7H5NO.H2O/c1-2-4-7-6(3-1)5-8-9-7;/h1-5H;1H2
InChIKeyINRYWPNMPLSSMZ-UHFFFAOYSA-N
MW137.14 g/mol
LogP1.07
Rot. Bonds

About 1,2-benzoxazol-2-ium hydroxide

1,2-benzoxazol-2-ium hydroxide (PubChem CID 133083830) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is 1,2-benzoxazol-2-ium hydroxide.

Molecular Properties

Compound Name1,2-benzoxazol-2-ium hydroxide
PubChem CID133083830
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name1,2-benzoxazol-2-ium hydroxide
SMILES[OH-].c1ccc2o[nH+]cc2c1
InChIInChI=1S/C7H5NO.H2O/c1-2-4-7-6(3-1)5-8-9-7;/h1-5H;1H2
InChIKeyINRYWPNMPLSSMZ-UHFFFAOYSA-N
XLogP1.07
TPSA57.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,2-benzoxazol-2-ium hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazol-2-ium hydroxide?
The IUPAC name of 1,2-benzoxazol-2-ium hydroxide (CID 133083830) is 1,2-benzoxazol-2-ium hydroxide.
What is the SMILES notation for 1,2-benzoxazol-2-ium hydroxide?
The canonical SMILES for 1,2-benzoxazol-2-ium hydroxide is [OH-].c1ccc2o[nH+]cc2c1.
What is the InChIKey of 1,2-benzoxazol-2-ium hydroxide?
The InChIKey is INRYWPNMPLSSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO.H2O/c1-2-4-7-6(3-1)5-8-9-7;/h1-5H;1H2.
What are the key properties of 1,2-benzoxazol-2-ium hydroxide?
1,2-benzoxazol-2-ium hydroxide has a molecular weight of 137.14 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 1,2-benzoxazol-2-ium hydroxide is sourced from PubChem (CID 133083830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).