1,2-benzoxazole-4,7-diol

C7H5NO3 — CID 137225234

IUPAC1,2-benzoxazole-4,7-diol
SMILESOc1ccc(O)c2oncc12
InChIInChI=1S/C7H5NO3/c9-5-1-2-6(10)7-4(5)3-8-11-7/h1-3,9-10H
InChIKeyYSBLGDWOGFZYBD-UHFFFAOYSA-N
MW151.12 g/mol
LogP1.24
Rot. Bonds

About 1,2-benzoxazole-4,7-diol

1,2-benzoxazole-4,7-diol (PubChem CID 137225234) has the molecular formula C7H5NO3 and a molecular weight of 151.12 g/mol. Its IUPAC name is 1,2-benzoxazole-4,7-diol.

Molecular Properties

Compound Name1,2-benzoxazole-4,7-diol
PubChem CID137225234
Molecular FormulaC7H5NO3
Molecular Weight151.12 g/mol
Exact Mass151.03
IUPAC Name1,2-benzoxazole-4,7-diol
SMILESOc1ccc(O)c2oncc12
InChIInChI=1S/C7H5NO3/c9-5-1-2-6(10)7-4(5)3-8-11-7/h1-3,9-10H
InChIKeyYSBLGDWOGFZYBD-UHFFFAOYSA-N
XLogP1.24
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.12
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1,2-Benzoxazol-7-ol
CID 21469959
1,2-Benzoxazol-5-ol
CID 18517305
Benzo[d]isoxazole-4,6-diol
CID 136024976
1,2-Benzisoxazol-6-ol
CID 135599839
7-Fluoro-1,2-benzoxazol-4-ol
CID 136762346
6-Fluoro-1,2-benzoxazol-4-ol
CID 136762347
1,2-Benzoxazol-7-ol;ethane
CID 67834211
5,6-Dihydroxy-3-phenyl-1,2-benzisoxazole
CID 135589616
6,7-Dihydroxy-3-phenyl-1,2-benzisoxazole
CID 135589618
Benzo[d]isoxazol-4-ol
CID 135599838
3-Cyclohexyl-1,2-benzoxazole-5,6-diol
CID 135736095
5-[4-(4-Hydroxyphenyl)-1,2-oxazol-5-yl]benzene-1,2,3-triol
CID 136156461

Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazole-4,7-diol?
The IUPAC name of 1,2-benzoxazole-4,7-diol (CID 137225234) is 1,2-benzoxazole-4,7-diol.
What is the SMILES notation for 1,2-benzoxazole-4,7-diol?
The canonical SMILES for 1,2-benzoxazole-4,7-diol is Oc1ccc(O)c2oncc12.
What is the InChIKey of 1,2-benzoxazole-4,7-diol?
The InChIKey is YSBLGDWOGFZYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3/c9-5-1-2-6(10)7-4(5)3-8-11-7/h1-3,9-10H.
What are the key properties of 1,2-benzoxazole-4,7-diol?
1,2-benzoxazole-4,7-diol has a molecular weight of 151.12 g/mol, XLogP of 1.24, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzoxazole-4,7-diol is sourced from PubChem (CID 137225234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).