5,6-dihydroxy-4,7-dinitro-3H-2-benzofuran-1-one

C8H4N2O8 — CID 15983232

IUPAC5,6-dihydroxy-4,7-dinitro-3H-2-benzofuran-1-one
SMILESO=C1OCc2c1c([N+](=O)[O-])c(O)c(O)c2[N+](=O)[O-]
InChIInChI=1S/C8H4N2O8/c11-6-4(9(14)15)2-1-18-8(13)3(2)5(7(6)12)10(16)17/h11-12H,1H2
InChIKeyQIQKSFXYVOPDJH-UHFFFAOYSA-N
MW256.13 g/mol
LogP0.58
Rot. Bonds2

About 5,6-dihydroxy-4,7-dinitro-3H-2-benzofuran-1-one

5,6-dihydroxy-4,7-dinitro-3H-2-benzofuran-1-one (PubChem CID 15983232) has the molecular formula C8H4N2O8 and a molecular weight of 256.13 g/mol. Its IUPAC name is 5,6-dihydroxy-4,7-dinitro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5,6-dihydroxy-4,7-dinitro-3H-2-benzofuran-1-one
PubChem CID15983232
Molecular FormulaC8H4N2O8
Molecular Weight256.13 g/mol
Exact Mass256.00
IUPAC Name5,6-dihydroxy-4,7-dinitro-3H-2-benzofuran-1-one
SMILESO=C1OCc2c1c([N+](=O)[O-])c(O)c(O)c2[N+](=O)[O-]
InChIInChI=1S/C8H4N2O8/c11-6-4(9(14)15)2-1-18-8(13)3(2)5(7(6)12)10(16)17/h11-12H,1H2
InChIKeyQIQKSFXYVOPDJH-UHFFFAOYSA-N
XLogP0.58
TPSA153.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

4-amino-5,6-dimethoxy-7-nitro-3H-2-benzofuran-1-one
CID 251921
Ethyl 4,5-dihydroxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate
CID 58345468
Ethyl 2-(3-fluorobenzoyl)-4,5-dihydroxy-3-nitrobenzoate
CID 58345473
Ethyl 4-hydroxy-5-methoxy-3-nitro-2-(2,2,2-trifluoroacetyl)benzoate
CID 58345509
Ethyl 2-(2-fluorobenzoyl)-4,5-dihydroxy-3-nitrobenzoate
CID 58345530
5,6-dimethoxy-4,7-dinitro-3H-2-benzofuran-1-one
CID 251920
Methyl 3,4-dihydroxy-2-nitro-6-(trifluoromethyl)benzoate
CID 56941130
5,6-Dihydroxy-7-nitro-2-benzofuran-1(3H)-one
CID 15982841
5,6-Dihydroxy-4-nitro-2-benzofuran-1,3-dione
CID 15983230
5,6-Dihydroxy-4-nitro-2-benzofuran-1(3H)-one
CID 15983231
Ethyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate
CID 44601040
Methyl 2-benzoyl-4,5-dihydroxy-3-nitrobenzoate
CID 44601041

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-4,7-dinitro-3H-2-benzofuran-1-one?
The IUPAC name of 5,6-dihydroxy-4,7-dinitro-3H-2-benzofuran-1-one (CID 15983232) is 5,6-dihydroxy-4,7-dinitro-3H-2-benzofuran-1-one.
What is the SMILES notation for 5,6-dihydroxy-4,7-dinitro-3H-2-benzofuran-1-one?
The canonical SMILES for 5,6-dihydroxy-4,7-dinitro-3H-2-benzofuran-1-one is O=C1OCc2c1c([N+](=O)[O-])c(O)c(O)c2[N+](=O)[O-].
What is the InChIKey of 5,6-dihydroxy-4,7-dinitro-3H-2-benzofuran-1-one?
The InChIKey is QIQKSFXYVOPDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O8/c11-6-4(9(14)15)2-1-18-8(13)3(2)5(7(6)12)10(16)17/h11-12H,1H2.
What are the key properties of 5,6-dihydroxy-4,7-dinitro-3H-2-benzofuran-1-one?
5,6-dihydroxy-4,7-dinitro-3H-2-benzofuran-1-one has a molecular weight of 256.13 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-4,7-dinitro-3H-2-benzofuran-1-one is sourced from PubChem (CID 15983232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).