3-methyl-4H-1,2-oxazole-5,5-diol

C4H7NO3 — CID 88645595

IUPAC3-methyl-4H-1,2-oxazole-5,5-diol
SMILESCC1=NOC(O)(O)C1
InChIInChI=1S/C4H7NO3/c1-3-2-4(6,7)8-5-3/h6-7H,2H2,1H3
InChIKeyPSKZABSYCUZCED-UHFFFAOYSA-N
MW117.10 g/mol
LogP-0.58
Rot. Bonds

About 3-methyl-4H-1,2-oxazole-5,5-diol

3-methyl-4H-1,2-oxazole-5,5-diol (PubChem CID 88645595) has the molecular formula C4H7NO3 and a molecular weight of 117.10 g/mol. Its IUPAC name is 3-methyl-4H-1,2-oxazole-5,5-diol.

Molecular Properties

Compound Name3-methyl-4H-1,2-oxazole-5,5-diol
PubChem CID88645595
Molecular FormulaC4H7NO3
Molecular Weight117.10 g/mol
Exact Mass117.04
IUPAC Name3-methyl-4H-1,2-oxazole-5,5-diol
SMILESCC1=NOC(O)(O)C1
InChIInChI=1S/C4H7NO3/c1-3-2-4(6,7)8-5-3/h6-7H,2H2,1H3
InChIKeyPSKZABSYCUZCED-UHFFFAOYSA-N
XLogP-0.58
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.10
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4H-1,2-oxazole-5,5-diol?
The IUPAC name of 3-methyl-4H-1,2-oxazole-5,5-diol (CID 88645595) is 3-methyl-4H-1,2-oxazole-5,5-diol.
What is the SMILES notation for 3-methyl-4H-1,2-oxazole-5,5-diol?
The canonical SMILES for 3-methyl-4H-1,2-oxazole-5,5-diol is CC1=NOC(O)(O)C1.
What is the InChIKey of 3-methyl-4H-1,2-oxazole-5,5-diol?
The InChIKey is PSKZABSYCUZCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO3/c1-3-2-4(6,7)8-5-3/h6-7H,2H2,1H3.
What are the key properties of 3-methyl-4H-1,2-oxazole-5,5-diol?
3-methyl-4H-1,2-oxazole-5,5-diol has a molecular weight of 117.10 g/mol, XLogP of -0.58, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4H-1,2-oxazole-5,5-diol is sourced from PubChem (CID 88645595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).