5,6-dihydroxy-7-nitro-3H-2-benzofuran-1-one

C8H5NO6 — CID 15982841

IUPAC5,6-dihydroxy-7-nitro-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(O)c(O)c([N+](=O)[O-])c21
InChIInChI=1S/C8H5NO6/c10-4-1-3-2-15-8(12)5(3)6(7(4)11)9(13)14/h1,10-11H,2H2
InChIKeyINRDBACIAURJJN-UHFFFAOYSA-N
MW211.13 g/mol
LogP0.68
Rot. Bonds1

About 5,6-dihydroxy-7-nitro-3H-2-benzofuran-1-one

5,6-dihydroxy-7-nitro-3H-2-benzofuran-1-one (PubChem CID 15982841) has the molecular formula C8H5NO6 and a molecular weight of 211.13 g/mol. Its IUPAC name is 5,6-dihydroxy-7-nitro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5,6-dihydroxy-7-nitro-3H-2-benzofuran-1-one
PubChem CID15982841
Molecular FormulaC8H5NO6
Molecular Weight211.13 g/mol
Exact Mass211.01
IUPAC Name5,6-dihydroxy-7-nitro-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(O)c(O)c([N+](=O)[O-])c21
InChIInChI=1S/C8H5NO6/c10-4-1-3-2-15-8(12)5(3)6(7(4)11)9(13)14/h1,10-11H,2H2
InChIKeyINRDBACIAURJJN-UHFFFAOYSA-N
XLogP0.68
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.13
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-7-nitro-3H-2-benzofuran-1-one?
The IUPAC name of 5,6-dihydroxy-7-nitro-3H-2-benzofuran-1-one (CID 15982841) is 5,6-dihydroxy-7-nitro-3H-2-benzofuran-1-one.
What is the SMILES notation for 5,6-dihydroxy-7-nitro-3H-2-benzofuran-1-one?
The canonical SMILES for 5,6-dihydroxy-7-nitro-3H-2-benzofuran-1-one is O=C1OCc2cc(O)c(O)c([N+](=O)[O-])c21.
What is the InChIKey of 5,6-dihydroxy-7-nitro-3H-2-benzofuran-1-one?
The InChIKey is INRDBACIAURJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO6/c10-4-1-3-2-15-8(12)5(3)6(7(4)11)9(13)14/h1,10-11H,2H2.
What are the key properties of 5,6-dihydroxy-7-nitro-3H-2-benzofuran-1-one?
5,6-dihydroxy-7-nitro-3H-2-benzofuran-1-one has a molecular weight of 211.13 g/mol, XLogP of 0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-7-nitro-3H-2-benzofuran-1-one is sourced from PubChem (CID 15982841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).