3,3-dinitro-2-benzofuran-1-one

C8H4N2O6 — CID 174737679

IUPAC3,3-dinitro-2-benzofuran-1-one
SMILESO=C1OC([N+](=O)[O-])([N+](=O)[O-])c2ccccc21
InChIInChI=1S/C8H4N2O6/c11-7-5-3-1-2-4-6(5)8(16-7,9(12)13)10(14)15/h1-4H
InChIKeyQDYNAWSDOLVCGK-UHFFFAOYSA-N
MW224.13 g/mol
LogP0.52
Rot. Bonds2

About 3,3-dinitro-2-benzofuran-1-one

3,3-dinitro-2-benzofuran-1-one (PubChem CID 174737679) has the molecular formula C8H4N2O6 and a molecular weight of 224.13 g/mol. Its IUPAC name is 3,3-dinitro-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3-dinitro-2-benzofuran-1-one
PubChem CID174737679
Molecular FormulaC8H4N2O6
Molecular Weight224.13 g/mol
Exact Mass224.01
IUPAC Name3,3-dinitro-2-benzofuran-1-one
SMILESO=C1OC([N+](=O)[O-])([N+](=O)[O-])c2ccccc21
InChIInChI=1S/C8H4N2O6/c11-7-5-3-1-2-4-6(5)8(16-7,9(12)13)10(14)15/h1-4H
InChIKeyQDYNAWSDOLVCGK-UHFFFAOYSA-N
XLogP0.52
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.13
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 3,3-dinitro-2-benzofuran-1-one?
The IUPAC name of 3,3-dinitro-2-benzofuran-1-one (CID 174737679) is 3,3-dinitro-2-benzofuran-1-one.
What is the SMILES notation for 3,3-dinitro-2-benzofuran-1-one?
The canonical SMILES for 3,3-dinitro-2-benzofuran-1-one is O=C1OC([N+](=O)[O-])([N+](=O)[O-])c2ccccc21.
What is the InChIKey of 3,3-dinitro-2-benzofuran-1-one?
The InChIKey is QDYNAWSDOLVCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O6/c11-7-5-3-1-2-4-6(5)8(16-7,9(12)13)10(14)15/h1-4H.
What are the key properties of 3,3-dinitro-2-benzofuran-1-one?
3,3-dinitro-2-benzofuran-1-one has a molecular weight of 224.13 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dinitro-2-benzofuran-1-one is sourced from PubChem (CID 174737679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).