4-(1,3-oxazol-4-yl)benzene-1,2-diol

C9H7NO3 — CID 115014795

IUPAC4-(1,3-oxazol-4-yl)benzene-1,2-diol
SMILESOc1ccc(-c2cocn2)cc1O
InChIInChI=1S/C9H7NO3/c11-8-2-1-6(3-9(8)12)7-4-13-5-10-7/h1-5,11-12H
InChIKeyKIIWGPONSRSYIZ-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.75
Rot. Bonds1

About 4-(1,3-oxazol-4-yl)benzene-1,2-diol

4-(1,3-oxazol-4-yl)benzene-1,2-diol (PubChem CID 115014795) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 4-(1,3-oxazol-4-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(1,3-oxazol-4-yl)benzene-1,2-diol
PubChem CID115014795
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name4-(1,3-oxazol-4-yl)benzene-1,2-diol
SMILESOc1ccc(-c2cocn2)cc1O
InChIInChI=1S/C9H7NO3/c11-8-2-1-6(3-9(8)12)7-4-13-5-10-7/h1-5,11-12H
InChIKeyKIIWGPONSRSYIZ-UHFFFAOYSA-N
XLogP1.75
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,6-ditert-butyl-4-(1,3-oxazol-4-yl)phenol
CID 173339981
4-(1,3-oxazol-4-yl)benzoic acid
CID 69180144
2-(3,4-dihydroxyphenyl)quinoxaline-6,7-diol
CID 136947775
4-(2-phenyl-1,3-oxazol-4-yl)benzene-1,2-diol
CID 115047090
4-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-oxazole
CID 11460438
4-pyridin-4-ylbenzene-1,2-diol
CID 604349
4-[3-[4-(3,4-dihydroxyphenyl)imidazol-1-yl]propyl]benzene-1,2-diol
CID 177406734
4-(5-phenyl-1H-pyrazol-3-yl)benzene-1,2-diol
CID 136610688
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
5-(3,4-dihydroxyphenyl)-3H-1,3,4-oxadiazole-2-thione
CID 135574467
4-(2-hydrazinyl-1,3-thiazol-4-yl)benzene-1,2-diol
CID 839872
4-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzene-1,2-diol
CID 115045191

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-oxazol-4-yl)benzene-1,2-diol?
The IUPAC name of 4-(1,3-oxazol-4-yl)benzene-1,2-diol (CID 115014795) is 4-(1,3-oxazol-4-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(1,3-oxazol-4-yl)benzene-1,2-diol?
The canonical SMILES for 4-(1,3-oxazol-4-yl)benzene-1,2-diol is Oc1ccc(-c2cocn2)cc1O.
What is the InChIKey of 4-(1,3-oxazol-4-yl)benzene-1,2-diol?
The InChIKey is KIIWGPONSRSYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c11-8-2-1-6(3-9(8)12)7-4-13-5-10-7/h1-5,11-12H.
What are the key properties of 4-(1,3-oxazol-4-yl)benzene-1,2-diol?
4-(1,3-oxazol-4-yl)benzene-1,2-diol has a molecular weight of 177.16 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-oxazol-4-yl)benzene-1,2-diol is sourced from PubChem (CID 115014795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).