5,6-dihydroxy-3H-1,3-benzoxazol-2-one

C7H5NO4 — CID 11593497

IUPAC5,6-dihydroxy-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(O)c(O)cc2o1
InChIInChI=1S/C7H5NO4/c9-4-1-3-6(2-5(4)10)12-7(11)8-3/h1-2,9-10H,(H,8,11)
InChIKeyWBIBLBWGBQVZSO-UHFFFAOYSA-N
MW167.12 g/mol
LogP0.53
Rot. Bonds

About 5,6-dihydroxy-3H-1,3-benzoxazol-2-one

5,6-dihydroxy-3H-1,3-benzoxazol-2-one (PubChem CID 11593497) has the molecular formula C7H5NO4 and a molecular weight of 167.12 g/mol. Its IUPAC name is 5,6-dihydroxy-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5,6-dihydroxy-3H-1,3-benzoxazol-2-one
PubChem CID11593497
Molecular FormulaC7H5NO4
Molecular Weight167.12 g/mol
Exact Mass167.02
IUPAC Name5,6-dihydroxy-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(O)c(O)cc2o1
InChIInChI=1S/C7H5NO4/c9-4-1-3-6(2-5(4)10)12-7(11)8-3/h1-2,9-10H,(H,8,11)
InChIKeyWBIBLBWGBQVZSO-UHFFFAOYSA-N
XLogP0.53
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.12
LogP ≤ 50.53
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5,6-dihydroxy-3H-1,3-benzoxazol-2-one (CID 11593497) is 5,6-dihydroxy-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5,6-dihydroxy-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5,6-dihydroxy-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(O)c(O)cc2o1.
What is the InChIKey of 5,6-dihydroxy-3H-1,3-benzoxazol-2-one?
The InChIKey is WBIBLBWGBQVZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4/c9-4-1-3-6(2-5(4)10)12-7(11)8-3/h1-2,9-10H,(H,8,11).
What are the key properties of 5,6-dihydroxy-3H-1,3-benzoxazol-2-one?
5,6-dihydroxy-3H-1,3-benzoxazol-2-one has a molecular weight of 167.12 g/mol, XLogP of 0.53, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 11593497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).