1,2-oxazol-3-ylmethanediol

C4H5NO3 — CID 66718249

IUPAC1,2-oxazol-3-ylmethanediol
SMILESOC(O)c1ccon1
InChIInChI=1S/C4H5NO3/c6-4(7)3-1-2-8-5-3/h1-2,4,6-7H
InChIKeyAJQWQZSJSRJRFI-UHFFFAOYSA-N
MW115.09 g/mol
LogP-0.34
Rot. Bonds1

About 1,2-oxazol-3-ylmethanediol

1,2-oxazol-3-ylmethanediol (PubChem CID 66718249) has the molecular formula C4H5NO3 and a molecular weight of 115.09 g/mol. Its IUPAC name is 1,2-oxazol-3-ylmethanediol.

Molecular Properties

Compound Name1,2-oxazol-3-ylmethanediol
PubChem CID66718249
Molecular FormulaC4H5NO3
Molecular Weight115.09 g/mol
Exact Mass115.03
IUPAC Name1,2-oxazol-3-ylmethanediol
SMILESOC(O)c1ccon1
InChIInChI=1S/C4H5NO3/c6-4(7)3-1-2-8-5-3/h1-2,4,6-7H
InChIKeyAJQWQZSJSRJRFI-UHFFFAOYSA-N
XLogP-0.34
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.09
LogP ≤ 5-0.34
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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Related Compounds

3-Isoxazolecarboxylic acid
CID 11286453
1,2-Oxazol-3-ylmethanol
CID 12905096
(5-Bromo-1,2-oxazol-3-yl)methanol
CID 84656263
(4-Methylisoxazol-3-yl)methanol
CID 13492096
(1R)-1-(1,2-oxazol-3-yl)ethan-1-ol
CID 154730399
(1S)-1-(1,2-oxazol-3-yl)ethan-1-ol
CID 165968589
1,2-Oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 162333064
2-Fluoro-1-(1,2-oxazol-3-yl)ethan-1-ol
CID 165966277
3-(Methoxymethyl)-1,2-oxazole
CID 23080901
1-Isoxazol-3-ylethanol
CID 23164725
(3-Isoxazolyl)methoxyamine hydrochloride
CID 23315718
O-[(1,2-oxazol-3-yl)methyl]hydroxylamine
CID 23315719

Frequently Asked Questions

What is the IUPAC name of 1,2-oxazol-3-ylmethanediol?
The IUPAC name of 1,2-oxazol-3-ylmethanediol (CID 66718249) is 1,2-oxazol-3-ylmethanediol.
What is the SMILES notation for 1,2-oxazol-3-ylmethanediol?
The canonical SMILES for 1,2-oxazol-3-ylmethanediol is OC(O)c1ccon1.
What is the InChIKey of 1,2-oxazol-3-ylmethanediol?
The InChIKey is AJQWQZSJSRJRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO3/c6-4(7)3-1-2-8-5-3/h1-2,4,6-7H.
What are the key properties of 1,2-oxazol-3-ylmethanediol?
1,2-oxazol-3-ylmethanediol has a molecular weight of 115.09 g/mol, XLogP of -0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-oxazol-3-ylmethanediol is sourced from PubChem (CID 66718249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).